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 | 882 | 799 | -406 | A1 | 1205 | |||
2 | A1 | 482 | 437 | -140 | A1 | 577 | |||
3 | A1 | 316 | 286 | -122 | A1 | 408 | |||
4 | A1 | 159 | 144 | -74 | A1 | 218 | |||
5 | A2 | 188 | 170 | -112 | A2 | 282 | |||
6 | B1 | 492 | 446 | -140 | B1 | 586 | |||
7 | B1 | 272 | 247 | -141 | B1 | 388 | |||
8 | B2 | 1042 | 944 | -490 | B2 | 1434 | |||
9 | B2 | 256 | 232 | -130 | B2 | 362 |
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.