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' | 3433 | 3091 | ||||||
2 | A' | 3258 | 2934 | ||||||
3 | A' | 2601 | 2342 | ||||||
4 | A' | 1586 | 1428 | ||||||
5 | A' | 1511 | 1361 | 111 | A' | 1250 | |||
6 | A' | 1199 | 1079 | ||||||
7 | A' | 808 | 727 | -55 | A' | 782 | |||
8 | A' | 532 | 479 | -208 | A' | 687 | |||
9 | A" | 3396 | 3058 | ||||||
10 | A" | 1594 | 1435 | ||||||
11 | A" | 1047 | 942 | ||||||
12 | A" | 180 | 162 | -16 | A" | 178 |
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.