Integrated CC/DFT approach for chiral molecules: molecular structure and properties of trans-2,3-dideuterooxirane, methyloxirane and trans-2,3-dimethyloxirane Vincenzo Barone, Malgorzata Biczysko, Julien Bloino and Cristina Puzzarini =============================================== I. Harmonic frequencies and IR intensities =============================================== 1) METHYLOXIRANE ------------- Harmonic vibrational frequencies -------------------------------------------------------------------------------------------------------- Mod| B3LYP | CAM | B2PLYP | MP2 | CCSD(T) | CCSD(T) | best | | SNSD | SNSD | AVTZ | AVTZ | VTZ | AVTZ | | --------------------------------------------------------------------------------------------------------- 1 | 3169.4 | 3199.1 | 3202.4 | 3242.9 | 3196.8 | 3194.0 | 3204.1 | CH_2 asym stretch 2 | 3113.9 | 3143.1 | 3141.3 | 3176.2 | 3134.6 | 3129.2 | 3138.7 | CH stretch 3 | 3091.2 | 3123.2 | 3122.1 | 3158.3 | 3116.9 | 3111.6 | 3119.6 | CH_3 asym stretch 4 | 3089.9 | 3122.4 | 3117.6 | 3156.9 | 3112.2 | 3106.6 | 3116.7 | CH_3 asym stretch 5 | 3080.2 | 3108.1 | 3112.5 | 3141.2 | 3105.5 | 3101.8 | 3109.9 | CH_2 sym stretch 6 | 3024.5 | 3051.6 | 3051.0 | 3071.3 | 3038.7 | 3032.7 | 3039.4 | CH_3 sym stretch 7 | 1527.0 | 1547.2 | 1538.6 | 1538.9 | 1541.3 | 1533.5 | 1529.2 | CH_2 scisor 8 | 1491.3 | 1498.9 | 1510.9 | 1516.4 | 1504.4 | 1507.1 | 1507.6 | CH_3 asym def 9 | 1476.5 | 1483.2 | 1496.6 | 1501.1 | 1489.8 | 1492.6 | 1492.5 | CH_3 asym def 10 | 1437.2 | 1457.3 | 1450.2 | 1453.2 | 1452.0 | 1448.2 | 1447.2 | CH_x bending 11 | 1398.2 | 1407.2 | 1414.2 | 1408.9 | 1402.5 | 1406.0 | 1408.9 | CH_3 umbrella 12 | 1290.8 | 1307.9 | 1297.9 | 1297.6 | 1294.9 | 1288.5 | 1288.2 | ring breathing 13 | 1183.8 | 1198.5 | 1196.2 | 1194.9 | 1191.8 | 1189.1 | 1194.1 | CH_2 rocking 14 | 1160.4 | 1175.0 | 1173.6 | 1171.5 | 1171.2 | 1168.6 | 1169.3 | CH bending 15 | 1151.6 | 1169.4 | 1161.6 | 1156.4 | 1161.6 | 1156.5 | 1157.4 | CH_2 wagging 16 | 1124.1 | 1137.6 | 1132.3 | 1129.3 | 1132.4 | 1127.0 | 1127.3 | CH_2 twist 17 | 1036.1 | 1047.2 | 1049.0 | 1048.9 | 1046.1 | 1044.0 | 1046.3 | CH_2,CH_3 rocking 18 | 970.0 | 997.0 | 973.9 | 978.6 | 978.9 | 973.7 | 973.4 | ring deformation 19 | 902.7 | 913.7 | 911.8 | 911.3 | 908.0 | 906.0 | 908.0 | CH_2, CH_3 rocking 20 | 842.7 | 872.2 | 846.8 | 859.9 | 859.7 | 853.5 | 852.8 | ring CC stretching 21 | 770.7 | 799.3 | 769.1 | 776.9 | 777.0 | 770.8 | 771.3 | CO asym stretching 22 | 409.7 | 414.4 | 409.5 | 406.5 | 405.9 | 404.3 | 406.1 | CH_3 bend 23 | 365.3 | 370.6 | 368.7 | 368.5 | 364.8 | 365.3 | 369.8 | CH_3 bend 24 | 204.5 | 205.6 | 212.1 | 217.6 | 213.1 | 212.1 | 213.7 | CH_3 torsion ---------------------------------------------------------------------------------------------------- IR Intensities -------------------------------------------------------------------------------------------------------- Mod| B3LYP | CAM | B2PLYP | MP2 | CCSD(T) | CCSD(T) | best | | SNSD | SNSD | AVTZ | AVTZ | VTZ | AVTZ | | --------------------------------------------------------------------------------------------------------- 1 | 27.25 | 21.69 | 22.53 | 14.99 | 25.02 | 20.69 | 17.76 | CH_2 asym stretch 2 | 36.27 | 31.27 | 35.16 | 24.18 | 37.69 | 35.05 | 32.45 | CH stretch 3 | 13.56 | 4.58 | 7.31 | 3.90 | 4.77 | 5.62 | 1.85 | CH_3 asym stretch 4 | 16.25 | 19.83 | 17.05 | 15.28 | 18.32 | 16.42 | 17.32 | CH_3 asym stretch 5 | 28.62 | 24.40 | 24.37 | 19.42 | 23.33 | 21.59 | 20.90 | CH_2 sym stretch 6 | 18.17 | 14.46 | 16.62 | 13.27 | 15.92 | 15.69 | 14.95 | CH_3 sym stretch 7 | 6.73 | 10.62 | 5.38 | 5.35 | 4.84 | 5.64 | 6.51 | CH_2 scisor 8 | 6.08 | 7.01 | 6.20 | 6.86 | 5.30 | 5.92 | 6.85 | CH_3 asym def 9 | 5.37 | 6.45 | 5.14 | 5.20 | 4.33 | 4.36 | 4.93 | CH_3 asym def 10 | 20.96 | 18.85 | 19.81 | 18.52 | 18.49 | 17.48 | 17.27 | CH_x bending 11 | 2.95 | 3.63 | 3.12 | 3.29 | 3.63 | 3.24 | 2.85 | CH_3 umbrella 12 | 6.50 | 6.49 | 5.19 | 4.06 | 4.19 | 4.40 | 4.70 | ring breathing 13 | 0.87 | 1.76 | 0.65 | 0.71 | 0.54 | 0.76 | 1.00 | CH_2 rocking 14 | 4.06 | 4.54 | 3.81 | 3.65 | 3.94 | 4.26 | 4.19 | CH bending 15 | 1.06 | 0.60 | 1.32 | 0.79 | 0.19 | 0.29 | 0.71 | CH_2 wagging 16 | 6.71 | 8.06 | 6.08 | 5.74 | 5.72 | 6.32 | 6.19 | CH_2 twist 17 | 9.30 | 12.12 | 7.87 | 8.35 | 7.99 | 7.34 | 7.93 | CH_2,CH_3 rocking 18 | 15.36 | 15.07 | 13.35 | 11.18 | 12.12 | 12.23 | 12.30 | ring deformation 19 | 2.37 | 2.28 | 2.47 | 2.00 | 2.31 | 2.65 | 2.36 | CH_2, CH_3 rocking 20 | 44.70 | 43.20 | 45.75 | 43.45 | 36.97 | 41.70 | 45.60 | ring CC stretching 21 | 7.63 | 7.05 | 7.37 | 6.37 | 5.75 | 6.17 | 6.75 | CO asym stretching 22 | 4.48 | 4.82 | 4.29 | 4.20 | 4.78 | 4.44 | 4.04 | CH_3 bend 23 | 3.84 | 3.84 | 3.99 | 3.93 | 3.12 | 3.51 | 4.05 | CH_3 bend 24 | 0.38 | 0.40 | 0.41 | 0.42 | 0.47 | 0.41 | 0.39 | CH_3 torsion ----------------------------------------------------------------------------------------------------------- 2) DIMETHOXIRANE Harmonic vibrational Freqencies --------------------------------------------------------------------------------------------------------------- Mod| Symm. | B3LYP | CAM | B2PLYP | MP2 | CCSD(T) | best | | | SNSD | SNSD | AVTZ | AVTZ | VTZ | | --------------------------------------------------------------------------------------------------------------- 1 | A | 3110.5 | 3139.7 | 3136.6 | 3172.7 | 3127.9 | 3132.3 | CH_3 asym stretch + CH str 2 | A | 3088.0 | 3121.4 | 3115.5 | 3155.7 | 3110.8 | 3115.4 | CH_3 asym stretch 3 | A | 3079.9 | 3111.5 | 3110.9 | 3142.2 | 3108.4 | 3105.5 | CH sym stretch 4 | A | 3023.7 | 3051.0 | 3050.1 | 3070.1 | 3037.7 | 3038.5 | CH_3 sym stretch 5 | A | 1514.9 | 1546.9 | 1527.5 | 1533.7 | 1532.7 | 1528.8 | Ring breathing 6 | A | 1484.8 | 1492.2 | 1504.8 | 1509.9 | 1498.7 | 1501.3 | CH_3 asym def 7 | A | 1465.3 | 1476.7 | 1481.7 | 1486.7 | 1480.8 | 1479.8 | CH_3 asym def 8 | A | 1405.2 | 1414.4 | 1421.1 | 1415.3 | 1409.7 | 1417.3 | CH_3 umbrella sym 9 | A | 1282.4 | 1297.0 | 1290.5 | 1289.1 | 1287.2 | 1281.0 | |CH + ring bretching 10 | A | 1184.8 | 1202.4 | 1195.2 | 1193.1 | 1195.2 | 1193.5 | bot CH 11 | A | 1135.3 | 1151.7 | 1147.3 | 1147.9 | 1149.5 | 1144.5 | CH_3 rocking 12 | A | 1035.7 | 1053.3 | 1048.3 | 1047.6 | 1045.1 | 1045.1 | bot CH + CH_3 rock 13 | A | 903.5 | 926.0 | 905.1 | 909.7 | 913.3 | 907.2 | ring def + C-CH_3 str 14 | A | 814.2 | 832.3 | 823.0 | 831.5 | 828.3 | 825.2 | ring CC stretching 15 | A | 455.7 | 461.4 | 457.1 | 456.0 | 452.8 | 455.9 | CH_3 | bend 16 | A | 246.8 | 250.9 | 250.1 | 251.9 | 249.0 | 251.2 | CH_3 bot bend 17 | A | 186.6 | 187.1 | 192.3 | 195.9 | 191.3 | 194.7 | CH_3 torsion 18 | B | 3113.2 | 3142.2 | 3139.6 | 3174.0 | 3131.6 | 3135.0 | CH_3 asym stretch +CH str 19 | B | 3087.7 | 3121.1 | 3115.4 | 3155.6 | 3110.0 | 3114.7 | CH_3 asym stretch +CH str 20 | B | 3084.2 | 3115.0 | 3114.7 | 3147.2 | 3109.6 | 3108.6 | CH asym stretch 21 | B | 3022.9 | 3050.3 | 3049.4 | 3069.5 | 3037.0 | 3037.7 | CH_3 sym stretch 22 | B | 1489.6 | 1496.5 | 1509.4 | 1514.8 | 1502.4 | 1506.7 | CH_3 asym def 23 | B | 1474.8 | 1481.3 | 1494.8 | 1499.4 | 1488.0 | 1491.3 | CH_3 asym def 24 | B | 1409.4 | 1422.5 | 1424.6 | 1421.1 | 1417.1 | 1423.3 | CH_3 umbrella asym 25 | B | 1361.6 | 1371.3 | 1373.5 | 1366.7 | 1366.1 | 1361.7 | |CH 26 | B | 1172.6 | 1187.6 | 1184.3 | 1178.1 | 1180.3 | 1179.5 | bot CH + CH_3 rock 27 | B | 1121.2 | 1139.0 | 1136.5 | 1146.2 | 1136.4 | 1140.7 | CH_3 rocking 28 | B | 1027.3 | 1046.8 | 1038.3 | 1046.5 | 1044.7 | 1042.2 | asym C-CH_3 str 29 | B | 965.2 | 972.9 | 978.4 | 975.8 | 970.7 | 972.4 | CH_3 rocking + bot CH 30 | B | 748.9 | 783.8 | 744.7 | 752.3 | 755.8 | 749.4 | CO asym stretching 31 | B | 471.9 | 479.6 | 472.0 | 468.4 | 469.9 | 469.6 | CH_3 bot bend 32 | B | 279.4 | 281.3 | 280.1 | 277.5 | 275.4 | 279.2 | CH_3 | bend 33 | B | 204.4 | 206.1 | 211.7 | 217.9 | 211.6 | 216.0 | CH_3 torsion ----------------------------------------------------------------------------------------------------------- IR Intensities --------------------------------------------------------------------------------------------------------------- Mod| Symm. | B3LYP | CAM | B2PLYP | MP2 | CCSD(T) | best | | | SNSD | SNSD | AVTZ | AVTZ | VTZ | | --------------------------------------------------------------------------------------------------------------- 1 | A | 4.46 | 4.11 | 4.19 | 2.74 | 5.31 | 3.90 | CH_3 asym stretch +CH str 2 | A | 35.34 | 29.52 | 31.80 | 21.92 | 34.47 | 29.04 | CH_3 asym stretch 3 | A | 5.47 | 5.01 | 3.89 | 4.35 | 0.26 | 1.86 | CH sym stretch 4 | A | 3.26 | 2.47 | 3.40 | 2.73 | 3.20 | 3.20 | CH_3 sym stretch 5 | A | 8.92 | 13.18 | 5.82 | 5.19 | 6.88 | 6.88 | Ring breathing 6 | A | 14.02 | 13.77 | 13.86 | 14.19 | 11.69 | 13.22 | CH_3 asym def 7 | A | 1.63 | 0.09 | 2.61 | 2.03 | 0.83 | 1.65 | CH_3 asym def 8 | A | 0.24 | 0.25 | 0.20 | 0.11 | 0.06 | 0.11 | CH_3 umbrella sym 9 | A | 1.97 | 1.79 | 1.23 | 0.77 | 0.84 | 1.02 | |CH + ring bretching 10 | A | 1.13 | 2.85 | 0.40 | 0.09 | 0.77 | 0.71 | bot CH 11 | A | 9.37 | 10.43 | 8.47 | 6.76 | 6.78 | 8.42 | CH_3 rocking 12 | A | 14.79 | 12.83 | 13.56 | 14.66 | 13.48 | 13.87 | bot CH + CH_3 rock 13 | A | 20.55 | 20.44 | 19.56 | 17.60 | 18.95 | 20.37 | ring def + C-CH_3 str 14 | A | 16.77 | 13.57 | 19.21 | 17.30 | 12.62 | 18.13 | ring CC stretching 15 | A | 0.01 | 0.01 | 0.02 | 0.01 | 0.01 | 0.02 | CH_3 | bend 16 | A | 2.17 | 2.19 | 2.06 | 1.96 | 1.67 | 1.94 | CH_3 bot bend 17 | A | 0.28 | 0.26 | 0.37 | 0.46 | 0.28 | 0.46 | CH_3 torsion 18 | B | 68.17 | 56.98 | 63.45 | 40.21 | 70.50 | 59.84 | CH_3 asym stretch +CH str 19 | B | 6.01 | 4.85 | 7.28 | 3.60 | 4.51 | 2.63 | CH_3 asym stretch +CH str 20 | B | 20.15 | 17.79 | 12.47 | 18.01 | 10.66 | 8.42 | CH asym stretch 21 | B | 39.69 | 31.91 | 36.18 | 29.60 | 34.32 | 32.62 | CH_3 sym stretch 22 | B | 8.82 | 9.85 | 8.29 | 8.72 | 6.69 | 9.18 | CH_3 asym def 23 | B | 5.78 | 7.07 | 6.37 | 6.71 | 5.75 | 6.14 | CH_3 asym def 24 | B | 16.08 | 22.09 | 15.64 | 17.91 | 17.08 | 15.73 | CH_3 umbrella asym 25 | B | 11.16 | 7.86 | 11.12 | 9.48 | 10.78 | 10.08 | |CH 26 | B | 1.60 | 1.87 | 1.43 | 1.44 | 1.11 | 1.57 | bot CH + CH_3 rock 27 | B | 11.26 | 11.35 | 10.29 | 9.70 | 9.40 | 9.84 | CH_3 rocking 28 | B | 14.50 | 18.09 | 12.36 | 8.74 | 8.89 | 9.21 | asym C-CH_3 str 29 | B | 2.52 | 3.48 | 2.71 | 3.33 | 2.67 | 2.80 | CH_3 rocking + bot CH 30 | B | 13.29 | 11.21 | 12.32 | 10.35 | 9.11 | 10.99 | CO asym stretching 31 | B | 10.61 | 11.04 | 10.63 | 10.37 | 10.35 | 10.38 | CH_3 bot bend 32 | B | 0.50 | 0.51 | 0.49 | 0.49 | 0.65 | 0.51 | CH_3 | bend 33 | B | 0.27 | 0.30 | 0.28 | 0.28 | 0.33 | 0.25 | CH_3 torsion -------------------------------------------------------------------------------------------------------------- =================================== II. Various contributions to the best-estimated geometries issuing from the 'cheap' scheme =================================== 1) trans-2,3-dideuterioOXIRANE ------- X X 1 r O 2 r 1 d90 C 3 CO 2 XOC 1 d180 X 4 r 3 teta 2 d0 X 5 r 4 d90 3 d180 H 4 CH 5 half 6 d90 H 4 CH 5 half 6 d90m C 3 CO 2 XOC 1 d0 X 9 r 3 teta 2 d0 X 10 r 9 d90 3 d180 H 9 CH 10 half 11 d90 H 9 CH 10 half 11 d90m r = 1.0 d90 = 90.0 d180 = 180.0 d0 = 0.0 d90m = -90.0 | MP2/VQZ | MP2/CBS-VQZ | CV corr | diff corr | (T) corr | ------|------------|-------------|----------|-----------|-----------| CO | 1.42993 | -0.00127 | -0.00273 | 0.00425 | 0.00018 | XOC | 149.325 | 0.02497 | -0.00532 | 0.09520 | -0.13365 | teta | 142.844 | -0.19892 | 0.07143 | -0.62057 | 0.14840 | CH | 1.08054 | -0.00080 | -0.00123 | 0.00027 | 0.00281 | half | 58.1561 | 0.02608 | -0.01052 | 0.09132 | -0.09910 | 2) METHYLOXIRANE ------------- X X 1 r O 2 r 1 d90 C 3 CO 2 XOC 1 d180 X 4 r 3 teta 2 d0 X 5 r 4 d90 3 d180 H 4 CH1 5 half 6 fC2 H 4 CH2 5 hal1 6 fC2m C 3 CO1 2 XOC 1 d0 X 9 r 3 teta 2 d0 X 10 r 9 d90 3 d180 H 9 CH3 10 hal2 11 Me C 9 CC 10 hal3 11 Mem H 13 CH4 9 HCC1 10 fi H 13 CH5 9 HCC2 10 fi12 H 13 CH6 9 HCC3 10 fi24 r = 1.000000000000000 d0 = 0.000000000000000 d90 = 90.000000000000000 d180 = 180.000000000000000 | MP2/VQZ | CBS-VQZ | CV corr | diff corr | (T) corr | ------|------------|-----------|------------|------------|------------| CO | 1.43434 | -0.00152 | -0.00275 | 0.00395 | 0.00007 | XOC | 149.40781 | 0.01693 | -0.00469 | 0.08018 | -0.13422 | teta | 132.20398 | -0.21326 | 0.03408 | -0.36423 | 0.07698 | CH1 | 1.08183 | -0.00070 | -0.00123 | 0.00046 | 0.00278 | half | 59.28267 | 0.02454 | -0.00347 | 0.06002 | -0.12789 | fC2 | 83.24947 | 0.01123 | -0.02969 | 0.20149 | -0.03053 | CH2 | 1.08104 | -0.00071 | -0.00123 | 0.00040 | 0.00271 | hal1 | 58.10446 | 0.01288 | -0.00756 | 0.02947 | -0.06147 | fC2m | -84.01305 | 0.01051 | 0.02575 | -0.17642 | 0.08285 | CO1 | 1.43366 | -0.00108 | -0.00272 | 0.00407 | -0.00082 | CH3 | 1.08392 | -0.00057 | -0.00125 | 0.00058 | 0.00240 | hal2 | 61.03840 | 0.06462 | 0.01136 | 0.15121 | -0.13952 | Me | 84.10563 | -0.00808 | -0.01918 | 0.09397 | -0.08775 | CC | 1.49473 | -0.00171 | -0.00280 | 0.00009 | 0.00649 | hal3 | 56.42415 | -0.01872 | -0.02004 | -0.09024 | -0.09020 | Mem | -83.87761 | 0.04466 | 0.01764 | 0.00798 | 0.12402 | CH4 | 1.08845 | -0.00080 | -0.00132 | 0.00078 | 0.00311 | HCC1 | 110.53248 | -0.02489 | 0.02168 | -0.08557 | -0.05931 | fi | 71.18089 | -0.33091 | 0.03526 | -0.49531 | 0.08199 | CH5 | 1.08679 | -0.00081 | -0.00129 | 0.00074 | 0.00319 | HCC2 | 110.05180 | 0.04711 | 0.01644 | 0.08153 | 0.04731 | fi12 | -168.50998 | -0.32574 | 0.03518 | -0.43992 | 0.06900 | CH6 | 1.08760 | -0.00083 | -0.00130 | 0.00073 | 0.00310 | HCC3 | 110.57050 | -0.03794 | 0.01536 | -0.14237 | -0.01871 | fi24 | -48.67772 | -0.28565 | 0.03025 | -0.39821 | 0.10433 | 3) DIMETHYLOXIRANE --------------- X X 1 d1 O 2 d1 1 d90 C 3 CO 2 XOC 1 d180 X 4 d1 3 teta 2 d0 X 5 d1 4 d90 3 d180 C 4 CC 5 h 6 CHMem H 4 CH2 5 h1 6 CHMe C 3 CO 2 XOC 1 d0 X 9 d1 3 teta 2 d0 X 10 d1 9 d90 3 d180 H 9 CH2 10 h1 11 CHMe C 9 CC 10 h 11 CHMem H 13 CH4 9 HCC1 10 fi6 H 13 CH5 9 HCC2 10 fi18 H 13 CH6 9 HCC3 10 fi30 H 7 CH4 4 HCC1 5 fi6 H 7 CH5 4 HCC2 5 fi18 H 7 CH6 4 HCC3 5 fi30 d1 = 1.000000000000000 d90 = 90.000000000000000 d180 = 180.000000000000000 d0 = 0.000000000000000 | MP2/VQZ | CBS-VQZ | CV corr | diff corr | (T) corr | ------|------------|-----------|------------|------------|------------| CO | 1.43809 | -0.00135 | -0.00274 | 0.00383 | -0.00097 | XOC | 149.48342 | 0.00996 | -0.00393 | 0.07298 | -0.13373 | teta | 128.79783 | -0.20468 | 0.04118 | -0.35622 | 0.11241 | CC | 1.49482 | -0.00165 | -0.00280 | 0.00012 | 0.00650 | h | 56.14995 | -0.00486 | -0.02057 | -0.05398 | -0.05294 | CHMem | -82.24556 | 0.07136 | 0.01337 | 0.06006 | 0.13032 | CH2 | 1.08521 | -0.00048 | -0.00126 | 0.00074 | 0.00236 | h1 | 61.97116 | 0.05411 | 0.01395 | 0.11892 | -0.18803 | CHMe | 82.01026 | -0.00315 | -0.01945 | 0.12938 | -0.03904 | CH4 | 1.08859 | -0.00082 | -0.00132 | 0.00079 | 0.00314 | HCC1 | 110.55605 | -0.02204 | 0.02257 | -0.06896 | -0.05858 | fi6 | 74.22720 | -0.17540 | 0.02517 | -0.28590 | 0.07566 | CH5 | 1.08673 | -0.00080 | -0.00129 | 0.00073 | 0.00321 | HCC2 | 110.13237 | 0.02949 | 0.01652 | 0.04164 | 0.04987 | fi18 | -165.36294 | -0.16736 | 0.02658 | -0.24173 | 0.04959 | CH6 | 1.08783 | -0.00084 | -0.00130 | 0.00072 | 0.00305 | HCC3 | 110.53340 | -0.03188 | 0.01524 | -0.12320 | -0.01233 | fi30 | -45.58354 | -0.14118 | 0.02037 | -0.21582 | 0.09392 | ========================================================================= III. Various contributions to the best-estimated harmonic frequencies and IR intensities issuing from the 'bestCC' and 'cheap' schemes for trans-2,3-dideuterioOxirane ========================================================================= Harmonic Frequencies ---------------------------------------------------------------------------------------------------- Mode| Symmetry| (QZ-TZ) | (CBS-QZ) | CV corr | diff corr | |------------------------------------------------------------------------------------- | | MP2 | CCSD(T) | MP2 | CCSD(T) | MP2 | CCSD(T) | MP2 | CCSD(T) ---------------------------------------------------------------------------------------------------- 1 | A | 3.517 | 3.637 | 2.567 | 2.654 | 5.908 | 5.450 | -1.105 | -1.060 CH sym stretch 2 | A | 2.282 | 2.409 | 1.665 | 1.758 | 4.473 | 4.120 | -1.139 | -1.072 CD sym stretch 3 | A | -3.785 | -3.206 |-2.762 | -2.340 | 3.345 | 3.086 | -7.751 | -7.889 CHD sym scissor 4 | A | -0.844 | 0.207 |-0.616 | 0.151 | 3.596 | 3.270 | -6.999 | -6.692 Ring breathing 5 | A | -1.210 | -0.649 |-0.883 | -0.473 | 2.077 | 2.240 | -5.148 | -5.495 CH sym twisting 6 | A | -1.915 | -0.220 |-1.398 | -0.160 | 2.631 | 2.498 | -8.930 | -7.698 CHD wagging 7 | A | -1.223 | -0.114 |-0.893 | -0.083 | 2.677 | 2.460 | -7.496 | -6.699 Ring deformation 8 | A | 1.019 | 1.496 | 0.743 | 1.092 | 1.790 | 1.749 | -1.149 | -1.075 CD sym twisting 9 | B | 3.569 | 3.707 | 2.604 | 2.705 | 5.840 | 5.398 | -1.064 | -1.053 CH asym stretch 10 | B | 2.516 | 2.585 | 1.836 | 1.887 | 4.326 | 4.006 | -0.953 | -0.962 CD asym stretch 11 | B | -3.968 | -3.985 |-2.896 | -2.908 | 2.478 | 2.453 | -6.620 | -7.268 CHD asym scissor 12 | B | 1.975 | 2.398 | 1.441 | 1.750 | 2.788 | 2.932 | 0.906 | 0.298 CH asym twisting 13 | B | -0.416 | 0.232 |-0.303 | 0.169 | 2.679 | 2.666 | -4.333 | -4.538 CD asym twisting 14 | B | -2.284 | 0.661 |-1.667 | 0.483 | 4.637 | 4.066 |-12.439 | -9.947 Ring deformation 15 | B | 0.638 | 0.792 | 0.465 | 0.578 | 2.208 | 2.015 | -1.086 | -1.108 CHD rocking ---------------------------------------------------------------------------------------------------- IR Intensities ---------------------------------------------------------------------------------------------------- Mode| Symmetry| (QZ-TZ) | (CBS-QZ) | CV corr | diff corr | |------------------------------------------------------------------------------------- | | MP2 | CCSD(T) | MP2 | CCSD(T) | MP2 | CCSD(T) | MP2 | CCSD(T) ---------------------------------------------------------------------------------------------------- 1 | $A$ | 0.310 | 0.279 | 0.226 | 0.204 | -0.023 | -0.012 | 0.871 | 0.820 | CH sym stretch 2 | $A$ | 0.271 | 0.246 | 0.198 | 0.180 | -0.007 | -0.002 | 0.685 | 0.629 | CD sym stretch 3 | $A$ | 0.029 | 0.045 | 0.021 | 0.033 | 0.008 | -0.009 | 0.022 | -0.019 | CHD sym scissor 4 | $A$ | 0.224 | 0.316 | 0.163 | 0.230 | 0.139 | 0.128 | 0.294 | 0.327 | Ring breathing 5 | $A$ | 0.067 | 0.019 | 0.049 | 0.014 | 0.031 | 0.008 | 0.156 | 0.045 | CH sym twisting 6 | $A$ | 0.800 | 1.373 | 0.583 | 1.002 | 0.409 | 0.326 | 0.285 | 1.017 | CHD wagging 7 | $A$ | 2.106 | 1.442 | 1.537 | 1.052 | -0.282 | -0.236 | 5.730 | 4.326 | Ring deformation 8 | $A$ | 0.851 | 0.816 | 0.621 | 0.596 | 0.025 | 0.029 | 1.995 | 1.642 | CD sym twisting 9 | $B$ | -4.350 | -4.719 | -3.175 | -3.443 | -0.711 | -0.670 | -6.555 | -6.955 | CH asym stretch 10 | $B$ | -2.350 | -2.508 | -1.715 | -1.830 | -0.411 | -0.378 | -3.619 | -3.798 | CD asym stretch 11 | $B$ | -0.030 | -0.104 | -0.022 | -0.076 | -0.018 | -0.038 | -0.003 | -0.129 | CHD asym scissor 12 | $B$ | -0.092 | -0.005 | -0.067 | -0.004 | 0.075 | 0.053 | -0.135 | 0.021 | CH asym twisting 13 | $B$ | -0.220 | -0.154 | -0.160 | -0.113 | 0.030 | 0.027 | -0.332 | -0.251 | CD asym twisting 14 | $B$ | 0.391 | 0.394 | 0.286 | 0.287 | -0.047 | -0.015 | -0.236 | -0.332 | Ring deformation 15 | $B$ | 0.061 | 0.048 | 0.045 | 0.035 | 0.006 | 0.003 | 0.188 | 0.145 | CHD rocking ----------------------------------------------------------------------------------------------------------- ============================================= IV. Various contributions to the best-estimated harmonic frequencies and IR intensities issuing from the 'cheap' scheme ============================================= 1) METHYLOXIRANE ------------- Harmonic Freqiencies -------------------- | MP2/VQZ | CBS-VQZ | CV corr | diff corr | (T) corr | ------|------------|----------|----------|-----------|-----------| A | 218.7557 | 0.2360 | 0.8704 | -0.7910 | -5.3785 | A | 370.1613 | 1.3145 | 1.6993 | 0.1615 | -3.5134 | A | 408.5917 | 0.1246 | 1.8817 | -1.9258 | -2.5582 | A | 784.0251 | -0.5803 | 3.6410 | -7.9384 | -7.8384 | A | 865.8714 | -1.0932 | 3.1732 | -7.4777 | -7.7138 | A | 913.5293 | -0.1488 | 2.7629 | -2.3989 | -5.7080 | A | 982.9665 | -1.2988 | 3.7622 | -6.1856 | -5.8567 | A | 1051.6587 | 0.1075 | 2.5842 | -2.5778 | -5.4549 | A | 1134.0846 | -0.8560 | 2.8832 | -5.9253 | -2.8618 | A | 1160.0194 | -0.7278 | 2.2338 | -4.6569 | 0.5781 | A | 1174.1935 | -0.6117 | 2.9925 | -3.4997 | -3.8206 | A | 1197.7009 | 0.5968 | 2.8491 | -1.9635 | -5.0677 | A | 1301.8739 | -1.6050 | 3.6285 | -6.4414 | -9.2128 | A | 1405.5937 | 0.2086 | 2.3716 | 3.5809 | -2.8456 | A | 1455.3041 | -1.6399 | 3.3579 | -4.3406 | -5.5229 | A | 1497.1396 | -0.8645 | 1.8599 | 2.7989 | -8.4750 | A | 1512.8300 | -0.6224 | 1.9520 | 2.7131 | -9.2649 | A | 1541.8350 | -3.3504 | 3.2789 | -7.4943 | -5.0808 | A | 3078.1932 | 0.4932 | 5.7535 | -6.2575 | -38.7817 | A | 3146.2169 | 0.9527 | 5.7861 | -3.6626 | -39.4083 | A | 3163.2654 | 0.8386 | 6.0221 | -5.2621 | -45.2429 | A | 3166.8074 | 1.7508 | 6.3952 | -6.0621 | -52.1864 | A | 3184.3917 | 1.6401 | 6.1496 | -5.9314 | -47.5633 | A | 3248.5115 | 1.8600 | 5.9761 | -3.0519 | -49.1491 | -------------------|----------|----------|-----------|-----------| IR Intensities -------------------- | MP2/VQZ | CBS-VQZ | CV corr | diff corr | (T) corr | ------|------------|----------|----------|-----------|-----------| A | 0.4457 | -0.0209 | -0.0012 | -0.0528 | -0.0054 | A | 3.9751 | 0.3423 | 0.0341 | 0.4255 | -0.3811 | A | 4.1798 | -0.2797 | 0.0122 | -0.3654 | 0.2174 | A | 6.1967 | 0.3275 | -0.0756 | 0.6245 | 0 | A | 40.2497 | 1.9943 | -0.0453 | 5.9344 | -0.5427 | A | 1.7117 | -0.0744 | -0.0366 | 0.1912 | 0.4985 | A | 11.3866 | 0.1404 | 0.0123 | -0.0153 | 0.9212 | A | 9.3447 | 0.2089 | 0.3612 | -0.7091 | -1.0663 | A | 5.4682 | 0.0460 | 0.0738 | 0.3332 | 0.3128 | A | 0.6651 | 0.1239 | 0.0610 | 0.2920 | -0.3099 | A | 3.5852 | 0.0645 | 0.0117 | 0.1486 | 0.4420 | A | 0.4961 | 0.0844 | 0.0181 | 0.3334 | 0.1546 | A | 4.0725 | 0.1605 | 0.0834 | 0.2082 | 0.3386 | A | 3.6965 | -0.2071 | 0.1856 | -0.6882 | -0.3455 | A | 18.6408 | -0.3942 | -0.0220 | -0.6604 | -0.6884 | A | 5.3401 | 0.1773 | 0.2538 | 0.0981 | -0.7630 | A | 6.6770 | 0.4277 | 0.1891 | 0.7716 | -0.7918 | A | 5.2070 | 0.4741 | 0.2266 | 0.7908 | 0.2809 | A | 12.7428 | -0.4322 | -0.3188 | -0.0625 | 2.5867 | A | 19.7332 | -0.6606 | -0.3014 | -1.2197 | 2.6871 | A | 6.8182 | -0.0796 | 0.2130 | -3.0312 | -2.1536 | A | 13.5620 | -0.7594 | -0.6337 | 0.6751 | 3.7194 | A | 22.9795 | -2.0537 | -0.8132 | -1.6119 | 11.8959 | A | 16.0360 | -2.0889 | -0.4873 | -3.9051 | 6.1209 | ------------------------------------------------------------------ 2) DIMETHYLOXIRANE ------------------- Harmonic Frequencies ------------------------------------------------------------------ | MP2/VQZ | CBS-VQZ | CV corr | diff corr | (T) corr | ------|------------|----------|----------|-----------|-----------| A | 196.69740 | 0.9228 | 0.7344 | 0.4873 | -4.1136 | B | 218.86540 | 1.2048 | 0.8802 | 0.6454 | -5.6122 | A | 252.61650 | 0.5025 | 1.1002 | -0.0690 | -2.9249 | B | 279.83670 | 1.2812 | 1.3604 | -0.5646 | -2.7181 | A | 458.44570 | 0.9722 | 1.9766 | -1.1629 | -4.3409 | B | 469.95810 | -0.2626 | 2.2149 | -1.9377 | -0.4095 | B | 760.12970 | -0.6120 | 3.7704 | -8.7056 | -5.1631 | A | 834.61800 | -0.7148 | 2.6955 | -4.1360 | -7.2720 | A | 914.13410 | -1.2662 | 3.0574 | -6.1740 | -2.5578 | B | 974.62680 | -0.5415 | 2.5916 | 0.4170 | -4.6758 | B | 1048.2536 | -1.1772 | 3.6509 | -3.3666 | -5.1718 | A | 1049.7032 | -0.1202 | 2.5942 | -2.3043 | -4.7358 | B | 1147.0070 | 0.4848 | 3.3013 | -0.1519 | -9.9503 | A | 1149.2216 | -1.6425 | 2.4399 | -3.5353 | -1.9409 | B | 1181.2266 | -0.2294 | 3.1813 | -3.4657 | -1.2428 | A | 1195.8603 | -0.4664 | 2.7189 | -3.4025 | -1.2500 | A | 1292.5161 | -1.6914 | 3.5273 | -5.7084 | -7.6009 | B | 1367.3771 | -1.8479 | 3.1983 | -3.1691 | -3.8150 | A | 1412.0387 | 0.5757 | 2.1792 | 4.0636 | -1.5311 | B | 1418.9478 | 0.4579 | 2.4186 | 2.7580 | -1.2674 | A | 1485.1584 | -1.3123 | 2.3306 | -0.2341 | -6.1426 | B | 1495.2761 | -0.6981 | 1.7867 | 3.1520 | -8.2581 | A | 1506.0292 | -0.8765 | 1.9129 | 2.7159 | -8.5186 | B | 1510.8821 | -0.3931 | 1.8584 | 3.3584 | -9.0187 | A | 1535.7794 | -1.5507 | 3.9652 | -4.1699 | -5.2462 | B | 3076.5653 | 0.5258 | 5.7569 | -6.3304 | -38.8199 | A | 3077.0930 | 0.5351 | 5.7425 | -6.2590 | -38.6555 | A | 3148.4058 | -0.7208 | 5.9895 | -7.1593 | -40.9815 | B | 3153.8347 | -0.1144 | 6.0152 | -6.7978 | -44.3693 | B | 3164.3580 | 1.8700 | 6.3871 | -6.1540 | -51.0350 | A | 3164.4133 | 1.8727 | 6.3806 | -6.1301 | -51.8839 | A | 3181.4768 | 1.8642 | 6.1990 | -6.2420 | -51.0368 | B | 3182.6477 | 1.5888 | 6.1551 | -6.4584 | -48.9108 | -----------------------------------------------------------------| IR Intensities ------------------------------------------------------------------ | MP2/VQZ | CBS-VQZ | CV corr | diff corr | (T) corr | ------|------------|----------|----------|-----------|-----------| A | 0.4417 | 0.0531 | 0.0035 | 0.0942 | -0.0841 | B | 0.3168 | -0.0166 | 0.0011 | -0.0546 | -0.0110 | A | 1.9013 | 0.0673 | 0.0284 | 0.1521 | -0.1434 | B | 0.5219 | -0.0372 | -0.0123 | -0.0806 | 0.0766 | A | 0.0079 | 0.0023 | -0.0004 | 3.7E-6 | 0.0045 | B | 10.367 | 0.0053 | 0.0155 | 0.0112 | -0.0119 | B | 9.9679 | 0.5909 | -0.1280 | 1.1965 | -0.0478 | A | 14.8303 | 1.1568 | -0.1318 | 4.0580 | -0.6295 | A | 16.6096 | 0.2439 | -0.2449 | 1.3239 | 2.6790 | B | 3.6327 | 0.0727 | 0.2354 | -0.2043 | -0.8626 | B | 8.8991 | 0.1537 | 0.0486 | 0.0560 | 0.2041 | A | 15.7344 | 0.3371 | 0.5369 | -0.6140 | -1.7914 | B | 9.6179 | 0.1481 | -0.0544 | 0.2898 | -0.0123 | A | 6.4621 | 0.4395 | 0.1417 | 0.8958 | 0.9178 | B | 1.4171 | 0.1453 | 0.0387 | 0.2255 | -0.1118 | A | 0.1358 | -0.0069 | 0.0094 | -0.0541 | 0.6220 | A | 0.8048 | 0.0714 | 0.0142 | 0.0662 | 0.1315 | B | 8.5833 | -0.3106 | -0.7402 | 0.4704 | 1.7683 | A | 0.1639 | 0.0262 | 0.0343 | -0.0176 | -0.0660 | B | 19.9883 | -0.1763 | 1.2124 | -2.3193 | -3.1479 | A | 1.1291 | 0.0428 | -0.1954 | 0.9626 | -0.2453 | B | 6.5243 | -0.0235 | 0.2720 | 0.1527 | -0.8092 | A | 13.9284 | 0.3667 | 0.2536 | 0.7686 | -1.7353 | B | 8.9177 | 0.8982 | 0.2233 | 1.0355 | -0.9943 | A | 5.9714 | 0.1421 | 0.3882 | -0.5830 | 1.1036 | B | 28.4808 | -0.7972 | -0.6383 | 0.0276 | 4.7468 | A | 2.5889 | -0.0230 | -0.0742 | 0.1085 | 0.5803 | A | 4.2131 | 0.5191 | 0.0476 | 0.8459 | -3.2435 | B | 20.2884 | 0.0225 | -0.0444 | -2.2470 | -9.5989 | B | 3.5465 | -0.4972 | -0.0708 | -0.6318 | 0.2803 | A | 21.4472 | -1.3381 | -0.8970 | -1.3563 | 11.1878 | A | 2.6642 | -0.5267 | -0.0356 | -0.6454 | 1.9195 | B | 38.6559 | -3.9193 | -1.4755 | -3.8148 | 26.4746 | ------------------------------------------------------------------