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 | A1 | 3308 | 3091 | 31 | A1 | 3060 | |||
2 | A1 | 1702 | 1590 | 6 | A1 | 1584 | |||
3 | A1 | 1269 | 1186 | ||||||
4 | A1 | 616 | 575 | ||||||
5 | A1 | 117 | 109 | ||||||
6 | A2 | 992 | 927 | ||||||
7 | A2 | 398 | 371 | ||||||
8 | B1 | 749 | 700 | -2379 | B1 | 3079 | |||
9 | B2 | 3280 | 3065 | ||||||
10 | B2 | 1389 | 1298 | ||||||
11 | B2 | 802 | 749 | ||||||
12 | B2 | 490 | 458 |
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.