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 | A | 3804 | 3620 | 70 | A | 3550 | |||
2 | A | 3657 | 3480 | 30 | A | 3450 | |||
3 | A | 3192 | 3037 | 70 | A | 2967 | |||
4 | A | 3172 | 3018 | 118 | A | 2900 | |||
5 | A | 3088 | 2938 | 78 | A | 2860 | |||
6 | A | 1846 | 1756 | 23 | A | 1733 | |||
7 | A | 1638 | 1558 | -42 | A | 1600 | |||
8 | A | 1508 | 1435 | 2 | A | 1433 | |||
9 | A | 1487 | 1415 | -18 | A | 1433 | |||
10 | A | 1418 | 1350 | -35 | A | 1385 | |||
11 | A | 1367 | 1301 | -18 | A | 1319 | |||
12 | A | 1131 | 1077 | -57 | A | 1134 | |||
13 | A | 1061 | 1009 | -31 | A | 1040 | |||
14 | A | 992 | 944 | -21 | A | 965 | |||
15 | A | 861 | 819 | -39 | A | 858 | |||
16 | A | 679 | 646 | 21 | A | 625 | |||
17 | A | 546 | 519 | -29 | A | 548 | |||
18 | A | 523 | 498 | -9 | A | 507 | |||
19 | A | 430 | 409 | -18 | A | 427 | |||
20 | A | 160 | 152 | -107 | A | 259 | |||
21 | A | 23 | 22 | A |
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.