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 | 3157 | 3131 | 71 | A1 | 3060 | |||
2 | A1 | 1580 | 1567 | -17 | A1 | 1584 | |||
3 | A1 | 1145 | 1136 | ||||||
4 | A1 | 552 | 548 | ||||||
5 | A1 | 109 | 108 | ||||||
6 | A2 | 836 | 829 | ||||||
7 | A2 | 366 | 363 | ||||||
8 | B1 | 663 | 658 | -2421 | B1 | 3079 | |||
9 | B2 | 3136 | 3110 | ||||||
10 | B2 | 1248 | 1238 | ||||||
11 | B2 | 725 | 719 | ||||||
12 | B2 | 451 | 447 |
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.