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 | 3154 | 3067 | 35 | Ag | 3032 | |||
2 | Ag | 3008 | 2924 | 102 | Ag | 2822 | |||
3 | Ag | 1739 | 1691 | 11 | Ag | 1680 | |||
4 | Ag | 1561 | 1518 | 92 | Ag | 1426 | |||
5 | Ag | 1283 | 1247 | 88 | Ag | 1159 | |||
6 | Ag | 828 | 805 | -49 | Ag | 854 | |||
7 | Ag | 554 | 539 | 9 | Ag | 530 | |||
8 | Au | 1282 | 1247 | 147 | Au | 1100 | |||
9 | Au | 1007 | 979 | -21 | Au | 1000 | |||
10 | Au | 374 | 364 | Au | questionable (listed as 250) | ||||
11 | B1g | 3125 | 3038 | 19 | B1g | 3019 | |||
12 | B1g | 1445 | 1405 | 28 | B1g | 1377 | |||
13 | B1g | 1396 | 1358 | -0 | B1g | 1358 | |||
14 | B1g | 1057 | 1028 | B1g | |||||
15 | B1g | 590 | 573 | -1 | B1g | 574 | |||
16 | B1u | 3026 | 2942 | 67 | B1u | 2875 | |||
17 | B1u | 1033 | 1004 | 48 | B1u | 956 | |||
18 | B1u | 650 | 632 | 10 | B1u | 622 | |||
19 | B1u | 82 | 80 | -28 | B1u | 108 | |||
20 | B2g | 3026 | 2942 | 65 | B2g | 2877 | |||
21 | B2g | 1042 | 1013 | B2g | |||||
22 | B2g | 982 | 955 | -30 | B2g | 985 | |||
23 | B2g | 382 | 372 | -31 | B2g | 403 | |||
24 | B2u | 3150 | 3063 | -67 | B2u | 3130 | |||
25 | B2u | 1704 | 1657 | 18 | B2u | 1639 | |||
26 | B2u | 1401 | 1362 | 165 | B2u | 1197 | |||
27 | B2u | 1238 | 1204 | 11 | B2u | 1193 | |||
28 | B2u | 924 | 898 | -58 | B2u | 956 | |||
29 | B3g | 1283 | 1247 | B3g | |||||
30 | B3g | 737 | 716 | 10 | B3g | 706 | |||
31 | B3u | 3126 | 3040 | 21 | B3u | 3019 | |||
32 | B3u | 3009 | 2925 | 100 | B3u | 2825 | |||
33 | B3u | 1567 | 1524 | 94 | B3u | 1430 | |||
34 | B3u | 1480 | 1439 | 34 | B3u | 1405 | |||
35 | B3u | 1001 | 973 | -62 | B3u | 1035 | |||
36 | B3u | 866 | 842 | -45 | 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.