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 | 3189 | 3189 | 203 | A1 | 2986 | |||
2 | A1 | 1467 | 1467 | 45 | A1 | 1422 | |||
3 | A1 | 496 | 496 | -208 | A1 | 704 | |||
4 | A1 | 122 | 122 | -163 | A1 | 285 | |||
5 | A2 | 1120 | 1120 | -35 | A2 | 1155 | |||
6 | B1 | 3271 | 3271 | 223 | B1 | 3048 | |||
7 | B1 | 754 | 754 | -142 | B1 | 896 | |||
8 | B2 | 1216 | 1216 | -47 | B2 | 1263 | |||
9 | B2 | 604 | 604 | -134 | B2 | 738 |
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.