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' | 3387 | 3134 | 107 | A' | 3027 | |||
2 | A' | 3206 | 2966 | 11 | A' | 2955 | |||
3 | A' | 2488 | 2302 | -28 | A' | 2330 | |||
4 | A' | 1638 | 1515 | 68 | A' | 1447 | |||
5 | A' | 1471 | 1361 | 73 | A' | 1288 | |||
6 | A' | 1090 | 1009 | 29 | A' | 980 | |||
7 | A' | 802 | 742 | 30 | A' | 712 | |||
8 | A' | 646 | 598 | 8 | A' | 590 | |||
9 | A" | 3366 | 3114 | 82 | A" | 3032 | |||
10 | A" | 1632 | 1510 | 77 | A" | 1433 | |||
11 | A" | 998 | 924 | 3 | A" | 921 | |||
12 | A" | 87 | 80 | -65 | A" | 145 |
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.