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' | 3244 | 3049 | 22 | A' | 3027 | |||
2 | A' | 3141 | 2952 | -3 | A' | 2955 | |||
3 | A' | 2625 | 2467 | 137 | A' | 2330 | |||
4 | A' | 1531 | 1439 | -8 | A' | 1447 | |||
5 | A' | 1354 | 1272 | -16 | A' | 1288 | |||
6 | A' | 1036 | 973 | -7 | A' | 980 | |||
7 | A' | 756 | 711 | -1 | A' | 712 | |||
8 | A' | 668 | 628 | 38 | A' | 590 | |||
9 | A" | 3252 | 3056 | 24 | A" | 3032 | |||
10 | A" | 1521 | 1430 | -3 | A" | 1433 | |||
11 | A" | 943 | 887 | -34 | A" | 921 | |||
12 | A" | 242 | 228 | 83 | 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.