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' | 3173 | 3041 | 8 | A' | 3033 | |||
2 | A' | 3062 | 2935 | 93 | A' | 2842 | |||
3 | A' | 2987 | 2863 | ||||||
4 | A' | 1548 | 1484 | ||||||
5 | A' | 1510 | 1447 | 7 | A' | 1440 | |||
6 | A' | 1462 | 1401 | 35 | A' | 1366 | |||
7 | A' | 1055 | 1011 | -127 | A' | 1138 | |||
8 | A' | 1022 | 979 | ||||||
9 | A' | 427 | 409 | -119 | A' | 528 | |||
10 | A" | 3279 | 3144 | 32 | A" | 3112 | |||
11 | A" | 3103 | 2975 | -12 | A" | 2987 | |||
12 | A" | 1552 | 1488 | 48 | A" | 1440 | |||
13 | A" | 1230 | 1179 | 4 | A" | 1175 | |||
14 | A" | 839 | 804 | ||||||
15 | A" | 107 | 103 |
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.