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 | 3380 | 3077 | 18 | A1 | 3060 | |||
2 | A1 | 1782 | 1623 | 39 | A1 | 1584 | |||
3 | A1 | 1290 | 1174 | ||||||
4 | A1 | 619 | 564 | ||||||
5 | A1 | 117 | 107 | ||||||
6 | A2 | 1047 | 953 | ||||||
7 | A2 | 420 | 382 | ||||||
8 | B1 | 773 | 703 | -2375 | B1 | 3079 | |||
9 | B2 | 3354 | 3054 | ||||||
10 | B2 | 1404 | 1278 | ||||||
11 | B2 | 817 | 744 | ||||||
12 | B2 | 507 | 461 |
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.