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' | 3236 | 3057 | 30 | A' | 3027 | |||
2 | A' | 3131 | 2957 | 2 | A' | 2955 | |||
3 | A' | 2590 | 2446 | 116 | A' | 2330 | |||
4 | A' | 1517 | 1433 | -14 | A' | 1447 | |||
5 | A' | 1345 | 1270 | -18 | A' | 1288 | |||
6 | A' | 1027 | 970 | -10 | A' | 980 | |||
7 | A' | 745 | 704 | -8 | A' | 712 | |||
8 | A' | 650 | 614 | 24 | A' | 590 | |||
9 | A" | 3245 | 3065 | 33 | A" | 3032 | |||
10 | A" | 1506 | 1423 | -10 | A" | 1433 | |||
11 | A" | 935 | 883 | -38 | A" | 921 | |||
12 | A" | 233 | 220 | 75 | 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.