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 | 3145 | 3139 | 79 | A1 | 3060 | |||
2 | A1 | 1562 | 1559 | -25 | A1 | 1584 | |||
3 | A1 | 1130 | 1128 | ||||||
4 | A1 | 549 | 548 | ||||||
5 | A1 | 102 | 102 | ||||||
6 | A2 | 836 | 834 | ||||||
7 | A2 | 365 | 364 | ||||||
8 | B1 | 656 | 655 | -2424 | B1 | 3079 | |||
9 | B2 | 3125 | 3119 | ||||||
10 | B2 | 1226 | 1223 | ||||||
11 | B2 | 721 | 719 | ||||||
12 | B2 | 452 | 451 |
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.