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. Author manuscript; available in PMC: 2015 Oct 7.
Published in final edited form as: Phys Chem Chem Phys. 2013 Apr 19;15(25):10094–10111. doi: 10.1039/c3cp50439e

Table 8.

Best-estimated anharmonic frequencies (cm−1) and IR intensities (km/mol) of the Ip/ttt, IIn/ccc, IIIp/tct, IVn/gtt, Vn/gct and VIp/ttc conformers of glycine (main isotopologue). Selected experimental data are reported for comparison.

Ip/ttt IIn/ccc IIIp/tct IVn/gtt Vn/gct VIp/ttc
Modela Exp. Ref. Calc. Icalc Exp. Ref. Calc. Icalc Exp. Ref. Calc. Icalc Exp.b Ref. Calc. Icalc Calc. Icalc Exp.c Calc.d Icalcd
1 3585 16 3575 58.6 3447 23 3454 8.8 3579.3 16 3576 63.7 3579 65.5 3582 64.9 3606 3611 44.5
2 3410 14,23 3418 8.2 3381 23 3384 357.2 3430 23 3434 6.0 3441 15.0 3438 10.1 3410 3416 9.4
3 3359 23 3367 3 3275 16 3294e 215.2 3391 3.6 3361 6.9 3367 2.4 3367 4.3
4 2969 15 2961 5.6 2968 23 2976 6.9 2968 23 2967 7.5 2944 14 2956 12.1 2990 7.1 2937 9.5
5 2943 23 2947 14.2 2941 23 2956 11.8 2953 10.0 2868 19 2866 32.1 2845 33.1 2931 25.4
6 1779 14 1774 174.2 1790 14,23 1793 198 1767 14,23 1770 217.0 1773 14 1779 204.4 1779 277.5 1805 1803 100.2
7 1608 23 1612 17.3 1622 14,23 1599 15.2 1624 23 1637 16.9 1618 27.7 1644 29.1 1628 19.9
8 1429 14,23 1435 8.1 1432 4.8 1432 0.7 1455 8.5 1460 2.0 1436 7.7
9 1405 23 1387 15.2 1390 14,23 1364 194.7 1351 0.2 1427 14 1413 20.3 1400 25.0 1366 0.1
10 1340 15 1353 0 1325 15.4 1352 23 1343 34.4 1308 26.0 1307 13.0 1378 33.1
11 1297 23 1286 18.2 1312 8.7 1325 23 1336 30.1 1231 6.4 1259 5.1 1257 1260 217.3
12 1166 23 1164 0.4 1189 23 1182 18.8 1177 23 1172 0.1 1197 15.7 1191 34.5 1166 0.4
13 1136 14,23 1144 67.5 1158 2.3 1147 14 1147 155.6 1130 14 1122 185.0 1118 107.1 1148 10.8
14 1101 14,23 1103 193.1 1059 23 1061 13.2 1101 23 1119 43.6 1099 14 1098 66.3 1062 38.1 1109 1108 42.1
15 907 14,23 907 2.1 911 14 896 38.5 903 23 902 0.5 997 0.5 987 0.6 912 1.6
16 883 14,23 863 59.2 867 14,23 851 67 852 14,23 832 54.2 809 14 812 35.7 806 46.1 884 864 97.9
17 801 14,23 802 118.3 808 23 785 82.6 777 14,23 779 100.7 785 14 782 118.1 788 223.1 814 52.7
18 619 14,23 603 74.5 786 14,23 784 45.8 648 14,23 646 97.3 620 33.5 671 52.5 632 12.3
19 615 23 633 4.2 638 5.6 594 23 596 46.2 617 14 617 55.4 577 56.0 547 5.7
20 500 14 494 34.5 543 6.6 509 10.6 498 14 502 36.4 535 28.5 467 1.6
21 458 20 461 28.7 506 1.9 499 11.1 467 14.1 453 6.8 439 88.7
22 250 20 255 9.8 303 20 304 19.5 269 1.1 275 20 278 0.6 283 7.7 256 24.8
23 204 20 203 41.8 232 13 246 20.2 171 20 156 33.1 238 30.4 193 53.9
MINf −20 −26 −20 −15 −20
MAXf 18 20 18 12 6
MAEf 7.8 7.4 4.1 3.1 1.6
a

Normal modes are reported in decreasing wavenumber order.

b

For Ref.14, experimental transitions not assigned to Ip/ttt, IIn/ccc or IIIp/tct are reported.

c

Ref.23.

d

Ref.40.

e

anharmonic correction computed at the B2PLYP/aug-cc-pVTZ level (CC/B2PLYP model).

f

MIN and MAX stands for signed errors, largest positive (MAX) and largest negative (MIN). MAE stands for Mean Absolute Error.