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 | 3989 | 3989 | 450 | A | 3540 | Ar matrix | ||
2 | A | 1340 | 1340 | 31 | A | 1309 | |||
3 | A | 1243 | 1243 | -53 | A | 1296 | |||
4 | A | 915 | 915 | -182 | A | 1097 | |||
5 | A | 756 | 756 | -3 | A | 759 | |||
6 | A | 498 | 498 | -41 | A | 538 | |||
7 | A | 484 | 484 | ||||||
8 | A | 363 | 363 | ||||||
9 | A | 302 | 302 |
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.