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' | 3097 | 3065 | 32 | A' | 3033 | |||
2 | A' | 2981 | 2950 | -4 | A' | 2954 | |||
3 | A' | 1427 | 1413 | -40 | A' | 1453 | |||
4 | A' | 1378 | 1364 | -44 | A' | 1408 | |||
5 | A' | 1175 | 1162 | -21 | A' | 1183 | |||
6 | A' | 1115 | 1104 | -13 | A' | 1117 | |||
7 | A' | 867 | 858 | -44 | A' | 902 | |||
8 | A' | 476 | 471 | -11 | A' | 482 | |||
9 | A" | 3082 | 3050 | 30 | A" | 3020 | |||
10 | A" | 1415 | 1400 | -41 | A" | 1441 | |||
11 | A" | 1074 | 1063 | ||||||
12 | A" | 125 | 124 | -46 | A" | 170 |
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.