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' | 326 | 324 | -2713 | A' | 3037 | |||
2 | A' | 546 | 542 | -2408 | A' | 2950 | |||
3 | A' | 824 | 817 | -796 | A' | 1613 | |||
4 | A' | 961 | 953 | -501 | A' | 1454 | |||
5 | A' | 1134 | 1124 | -284 | A' | 1408 | |||
6 | A' | 1381 | 1370 | 131 | A' | 1239 | |||
7 | A' | 1433 | 1422 | 431 | A' | 991 | |||
8 | A' | 1643 | 1629 | 791 | A' | 838 | |||
9 | A' | 2965 | 2941 | 2314 | A' | 627 | |||
10 | A' | 3091 | 3066 | 2720 | A' | 346 | |||
11 | A" | 155 | 153 | -2837 | A" | 2991 | |||
12 | A" | 371 | 368 | -1070 | A" | 1438 | |||
13 | A" | 1111 | 1102 | -41 | A" | 1143 | |||
14 | A" | 1419 | 1408 | A" | |||||
15 | A" | 3032 | 3007 | 2821 | A" | 186 |
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.