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 | 3072 | 2998 | 12 | A1 | 2986 | |||
2 | A1 | 1417 | 1383 | -39 | A1 | 1422 | |||
3 | A1 | 471 | 459 | -245 | A1 | 704 | |||
4 | A1 | 121 | 118 | -167 | A1 | 285 | |||
5 | A2 | 1105 | 1078 | -77 | A2 | 1155 | |||
6 | B1 | 3175 | 3099 | 51 | B1 | 3048 | |||
7 | B1 | 757 | 739 | -157 | B1 | 896 | |||
8 | B2 | 1227 | 1198 | -65 | B2 | 1263 | |||
9 | B2 | 578 | 564 | -174 | 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.