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 | 3262 | 3104 | 44 | A1 | 3060 | |||
2 | A1 | 1614 | 1536 | -48 | A1 | 1584 | |||
3 | A1 | 1184 | 1127 | ||||||
4 | A1 | 621 | 591 | ||||||
5 | A1 | 111 | 105 | ||||||
6 | A2 | 905 | 861 | ||||||
7 | A2 | 387 | 368 | ||||||
8 | B1 | 701 | 667 | -2412 | B1 | 3079 | |||
9 | B2 | 3239 | 3082 | ||||||
10 | B2 | 1295 | 1232 | ||||||
11 | B2 | 790 | 752 | ||||||
12 | B2 | 487 | 464 |
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.