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 | 3146 | 3100 | 90 | Ag | 3010 | |||
2 | Ag | 1391 | 1371 | -44 | Ag | 1415 | |||
3 | Ag | 1006 | 992 | -17 | Ag | 1009 | |||
4 | Ag | 742 | 731 | -5 | Ag | 736 | |||
5 | Au | 291 | 287 | -48 | Au | 335 | |||
6 | B1u | 3144 | 3099 | 13 | B1u | 3086 | |||
7 | B1u | 1189 | 1172 | -32 | B1u | 1204 | |||
8 | B1u | 1070 | 1054 | -39 | B1u | 1093 | |||
9 | B2g | 924 | 910 | -84 | B2g | 994 | |||
10 | B2g | 777 | 766 | -35 | B2g | 801 | |||
11 | B2u | 1439 | 1419 | -29 | B2u | 1448 | |||
12 | B2u | 1112 | 1096 | -8 | B2u | 1104 | |||
13 | B2u | 922 | 909 | 26 | B2u | 883 | |||
14 | B3g | 1489 | 1468 | -57 | B3g | 1525 | |||
15 | B3g | 1297 | 1278 | -12 | B3g | 1290 | |||
16 | B3g | 638 | 629 | -11 | B3g | 640 | |||
17 | B3u | 889 | 877 | -52 | B3u | 929 | |||
18 | B3u | 152 | 149 | -105 | B3u | 254 |
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.