Table 4.
DFT and best-estimated harmonic frequencies (cm−1).
| Mode | Ip/ttta |
IIn/ccc |
IVn/gttb |
IIIp/tctb |
Vn/gct |
VIp/ttca |
||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Symm | DFT | best | Symm | DFT | best | Symm | DFT | best | Symm | DFT | best | Symm | DFT | best | Symm | DFT | best | |
| 24 | A” | 64.79 | 67.35 | A | 40.21 | 72.45 | A | 94.15 | 95.92 | A” | 15.89 | 4.08 | A | 69.64 | 70.82 | A” | 77.79 | 84.21 |
| 23 | A” | 211.56 | 200.38 | A | 245.27 | 241.62 | A | 171.79 | 182.88 | A” | 246.44 | 237.78 | A | 216.03 | 234.52 | A” | 202.44 | 193.28 |
| 22 | A’ | 256.66 | 254.24 | A | 309.90 | 314.03 | A | 279.54 | 281.68 | A’ | 261.16 | 262.97 | A | 283.95 | 289.17 | A’ | 260.20 | 257.47 |
| 21 | A’ | 463.06 | 466.62 | A | 509.36 | 511.13 | A | 465.90 | 469.08 | A’ | 497.87 | 502.30 | A | 458.96 | 455.46 | A” | 468.16 | 470.11 |
| 20 | A” | 508.03 | 507.95 | A | 548.46 | 550.53 | A | 517.43 | 518.32 | A” | 513.86 | 515.21 | A | 541.38 | 545.43 | A’ | 462.78 | 465.36 |
| 19 | A’ | 634.56 | 638.23 | A | 644.06 | 643.39 | A | 624.20 | 624.85 | A’ | 595.16 | 597.44 | A | 596.65 | 592.51 | A” | 573.59 | 567.05 |
| 18 | A” | 654.46 | 639.24 | A | 816.82 | 820.74 | A | 665.54 | 655.10 | A” | 682.63 | 674.63 | A | 696.51 | 693.20 | A’ | 647.30 | 646.43 |
| 17 | A’ | 820.85 | 826.57 | A | 864.21 | 838.35 | A | 838.90 | 845.95 | A’ | 798.85 | 803.91 | A | 822.71 | 825.67 | A’ | 830.12 | 836.48 |
| 16 | A” | 915.63 | 915.72 | A | 890.53 | 884.57 | A | 841.10 | 832.07 | A” | 888.94 | 884.20 | A | 838.98 | 842.10 | A” | 919.81 | 921.07 |
| 15 | A’ | 920.19 | 918.72 | A | 922.09 | 940.59 | A | 1018.34 | 1028.20 | A’ | 906.50 | 913.21 | A | 1014.60 | 1024.19 | A’ | 921.29 | 919.45 |
| 14 | A’ | 1124.46 | 1137.48 | A | 1067.82 | 1087.01 | A | 1106.93 | 1119.39 | A’ | 1131.50 | 1148.60 | A | 1074.95 | 1083.08 | A’ | 1120.59 | 1135.79 |
| 13 | A’ | 1162.24 | 1177.00 | A | 1164.74 | 1176.42 | A | 1149.04 | 1157.73 | A’ | 1170.32 | 1182.89 | A | 1135.79 | 1148.84 | A’ | 1157.45 | 1175.39 |
| 12 | A” | 1183.45 | 1191.68 | A | 1214.34 | 1230.41 | A | 1222.00 | 1229.98 | A” | 1187.93 | 1197.68 | A | 1227.68 | 1236.94 | A” | 1183.70 | 1193.77 |
| 11 | A’ | 1303.20 | 1313.19 | A | 1332.03 | 1335.28 | A | 1256.06 | 1268.52 | A’ | 1344.84 | 1357.08 | A | 1288.49 | 1296.28 | A’ | 1284.00 | 1297.76 |
| 10 | A” | 1382.73 | 1391.40 | A | 1352.35 | 1371.60 | A | 1324.44 | 1333.90 | A’ | 1357.76 | 1370.92 | A | 1346.01 | 1359.94 | A’ | 1377.88 | 1394.05 |
| 9 | A’ | 1395.61 | 1412.92 | A | 1415.25 | 1407.05 | A | 1445.44 | 1459.56 | A” | 1381.37 | 1390.24 | A | 1423.35 | 1435.45 | A” | 1392.07 | 1402.52 |
| 8 | A’ | 1452.92 | 1469.44 | A | 1460.56 | 1479.27 | A | 1487.40 | 1502.70 | A’ | 1450.50 | 1469.73 | A | 1485.54 | 1502.08 | A’ | 1458.79 | 1476.06 |
| 7 | A’ | 1672.99 | 1675.00 | A | 1658.70 | 1666.17 | A | 1637.22 | 1642.71 | A’ | 1669.95 | 1674.00 | A | 1648.75 | 1654.70 | A’ | 1673.74 | 1676.27 |
| 6 | A’ | 1817.28 | 1808.01 | A | 1846.03 | 1830.63 | A | 1819.43 | 1811.28 | A’ | 1811.17 | 1799.61 | A | 1821.92 | 1812.21 | A’ | 1851.00 | 1839.41 |
| 5 | A’ | 3045.20 | 3061.70 | A | 3062.43 | 3071.14 | A | 2961.01 | 2999.07 | A’ | 3052.55 | 3067.68 | A | 2944.19 | 2985.87 | A’ | 3017.73 | 3037.42 |
| 4 | A” | 3080.81 | 3107.13 | A | 3108.41 | 3124.41 | A | 3063.83 | 3088.70 | A” | 3088.40 | 3114.19 | A | 3109.77 | 3128.33 | A” | 3053.91 | 3083.35 |
| 3 | A’ | 3503.34 | 3515.73 | A | 3462.99 | 3544.72 | A | 3506.32 | 3516.29 | A’ | 3512.11 | 3526.04 | A | 3507.58 | 3519.70 | A’ | 3502.99 | 3515.61 |
| 2 | A” | 3576.77 | 3592.48 | A | 3533.31 | 3539.11 | A | 3597.76 | 3612.87 | A” | 3590.02 | 3607.59 | A | 3591.65 | 3607.48 | A” | 3575.57 | 3592.36 |
| 1 | A’ | 3739.95 | 3762.67 | A | 3614.29 | 3625.65 | A | 3745.23 | 3764.66 | A’ | 3738.98 | 3757.05 | A | 3745.90 | 3764.96 | A’ | 3781.22 | 3798.64 |