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 | 3168 | 3037 | 51 | A1 | 2986 | |||
2 | A1 | 1434 | 1375 | -47 | A1 | 1422 | |||
3 | A1 | 497 | 476 | -228 | A1 | 704 | |||
4 | A1 | 117 | 113 | -172 | A1 | 285 | |||
5 | A2 | 1095 | 1050 | -105 | A2 | 1155 | |||
6 | B1 | 3256 | 3121 | 73 | B1 | 3048 | |||
7 | B1 | 732 | 702 | -194 | B1 | 896 | |||
8 | B2 | 1175 | 1126 | -137 | B2 | 1263 | |||
9 | B2 | 594 | 569 | -169 | 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.