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' | 3919 | 3706 | 25 | A' | 3681 | |||
2 | A' | 3176 | 3003 | 3 | A' | 3000 | |||
3 | A' | 3054 | 2887 | 43 | A' | 2844 | |||
4 | A' | 1550 | 1465 | -12 | A' | 1477 | |||
5 | A' | 1520 | 1437 | -18 | A' | 1455 | |||
6 | A' | 1421 | 1344 | -1 | A' | 1345 | |||
7 | A' | 1119 | 1058 | -2 | A' | 1060 | |||
8 | A' | 1087 | 1028 | -5 | A' | 1033 | |||
9 | A" | 3110 | 2940 | -20 | A" | 2960 | |||
10 | A" | 1534 | 1451 | -26 | A" | 1477 | |||
11 | A" | 1202 | 1137 | -28 | A" | 1165 | |||
12 | A" | 325 | 307 | 107 | A" | 200 |
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.