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' | 3890 | 3722 | 41 | A' | 3681 | |||
2 | A' | 3159 | 3022 | 22 | A' | 3000 | |||
3 | A' | 3027 | 2896 | 52 | A' | 2844 | |||
4 | A' | 1520 | 1454 | -23 | A' | 1477 | |||
5 | A' | 1499 | 1434 | -21 | A' | 1455 | |||
6 | A' | 1417 | 1356 | 11 | A' | 1345 | |||
7 | A' | 1125 | 1076 | 16 | A' | 1060 | |||
8 | A' | 1088 | 1041 | 8 | A' | 1033 | |||
9 | A" | 3085 | 2952 | -8 | A" | 2960 | |||
10 | A" | 1502 | 1437 | -40 | A" | 1477 | |||
11 | A" | 1185 | 1133 | -32 | A" | 1165 | |||
12 | A" | 346 | 331 | 131 | 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.