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' | 3855 | 3710 | 29 | A' | 3681 | |||
2 | A' | 3150 | 3032 | 32 | A' | 3000 | |||
3 | A' | 3021 | 2908 | 64 | A' | 2844 | |||
4 | A' | 1527 | 1470 | -7 | A' | 1477 | |||
5 | A' | 1513 | 1456 | 1 | A' | 1455 | |||
6 | A' | 1394 | 1342 | -3 | A' | 1345 | |||
7 | A' | 1094 | 1053 | -7 | A' | 1060 | |||
8 | A' | 1063 | 1023 | -10 | A' | 1033 | |||
9 | A" | 3078 | 2963 | 3 | A" | 2960 | |||
10 | A" | 1502 | 1446 | -31 | A" | 1477 | |||
11 | A" | 1193 | 1148 | -17 | A" | 1165 | |||
12 | A" | 330 | 318 | 118 | 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.