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 | A | 2671 | 2405 | -137 | A | 2542 | |||
2 | A | 896 | 807 | -53 | A | 860 | |||
3 | A | 437 | 394 | -86 | A | 480 | |||
4 | A | 252 | 227 | ||||||
5 | A | 175 | 158 | ||||||
6 | B | 2671 | 2405 | -137 | B | 2542 | |||
7 | B | 891 | 803 | -57 | B | 860 | |||
8 | B | 465 | 419 | -61 | B | 480 | |||
9 | B | 271 | 244 |
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.