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 | 3068 | 3048 | 62 | A1 | 2986 | |||
2 | A1 | 1422 | 1413 | -9 | A1 | 1422 | |||
3 | A1 | 460 | 457 | -247 | A1 | 704 | |||
4 | A1 | 108 | 108 | -177 | A1 | 285 | |||
5 | A2 | 1045 | 1039 | -116 | A2 | 1155 | |||
6 | B1 | 3157 | 3136 | 88 | B1 | 3048 | |||
7 | B1 | 705 | 700 | -196 | B1 | 896 | |||
8 | B2 | 1128 | 1120 | -143 | B2 | 1263 | |||
9 | B2 | 528 | 524 | -214 | 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.