Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | Ag | 3179 | 3036 | 4 | Ag | 3032 | |||
2 | Ag | 3021 | 2885 | 63 | Ag | 2822 | |||
3 | Ag | 1779 | 1699 | 19 | Ag | 1680 | |||
4 | Ag | 1511 | 1443 | 17 | Ag | 1426 | |||
5 | Ag | 1243 | 1188 | 29 | Ag | 1159 | |||
6 | Ag | 873 | 834 | -20 | Ag | 854 | |||
7 | Ag | 543 | 519 | -11 | Ag | 530 | |||
8 | Au | 1241 | 1185 | 85 | Au | 1100 | |||
9 | Au | 972 | 928 | -72 | Au | 1000 | |||
10 | Au | 370 | 354 | Au | questionable (listed as 250) | ||||
11 | B1g | 3154 | 3012 | -7 | B1g | 3019 | |||
12 | B1g | 1440 | 1375 | -2 | B1g | 1377 | |||
13 | B1g | 1389 | 1326 | -32 | B1g | 1358 | |||
14 | B1g | 1069 | 1021 | B1g | |||||
15 | B1g | 579 | 553 | -21 | B1g | 574 | |||
16 | B1u | 3044 | 2907 | 32 | B1u | 2875 | |||
17 | B1u | 1010 | 964 | 8 | B1u | 956 | |||
18 | B1u | 634 | 605 | -17 | B1u | 622 | |||
19 | B1u | 89 | 85 | -23 | B1u | 108 | |||
20 | B2g | 3044 | 2908 | 31 | B2g | 2877 | |||
21 | B2g | 1007 | 962 | B2g | |||||
22 | B2g | 958 | 915 | -70 | B2g | 985 | |||
23 | B2g | 351 | 335 | -68 | B2g | 403 | |||
24 | B2u | 3176 | 3034 | -96 | B2u | 3130 | |||
25 | B2u | 1736 | 1658 | 19 | B2u | 1639 | |||
26 | B2u | 1419 | 1355 | 158 | B2u | 1197 | |||
27 | B2u | 1198 | 1144 | -49 | B2u | 1193 | |||
28 | B2u | 965 | 921 | -35 | B2u | 956 | |||
29 | B3g | 1245 | 1189 | B3g | |||||
30 | B3g | 726 | 694 | -12 | B3g | 706 | |||
31 | B3u | 3154 | 3013 | -6 | B3u | 3019 | |||
32 | B3u | 3022 | 2887 | 62 | B3u | 2825 | |||
33 | B3u | 1512 | 1444 | 14 | B3u | 1430 | |||
34 | B3u | 1457 | 1392 | -13 | B3u | 1405 | |||
35 | B3u | 978 | 934 | -101 | B3u | 1035 | |||
36 | B3u | 914 | 873 | -14 | B3u | 887 |
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.