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 | 3290 | 3092 | 32 | A1 | 3060 | |||
2 | A1 | 1634 | 1536 | -48 | A1 | 1584 | |||
3 | A1 | 1203 | 1130 | ||||||
4 | A1 | 658 | 618 | ||||||
5 | A1 | 120 | 113 | ||||||
6 | A2 | 914 | 859 | ||||||
7 | A2 | 403 | 379 | ||||||
8 | B1 | 712 | 669 | -2409 | B1 | 3079 | |||
9 | B2 | 3268 | 3072 | ||||||
10 | B2 | 1304 | 1226 | ||||||
11 | B2 | 831 | 781 | ||||||
12 | B2 | 500 | 470 |
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.