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 | A' | 3208 | 3188 | -369 | A' | 3557 | |||
2 | A' | 1181 | 1173 | -134 | A' | 1307 | |||
3 | A' | 1068 | 1061 | -119 | A' | 1180 | |||
4 | A' | 875 | 869 | -169 | A' | 1038 | |||
5 | A' | 599 | 595 | -116 | A' | 711 | |||
6 | A' | 466 | 463 | -106 | A' | 569 | |||
7 | A' | 431 | 428 | -120 | A' | 548 | |||
8 | A' | 315 | 313 | -92 | A' | 405 | |||
9 | A" | 1096 | 1089 | -153 | A" | 1242 | |||
10 | A" | 469 | 466 | -110 | A" | 576 | |||
11 | A" | 324 | 322 | -86 | A" | 408 | |||
12 | A" | 12i | 12i | -203 | A" | 191 |
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.