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 | A1 | 3076 | 2953 | ||||||
2 | A1 | 2063 | 1980 | 8 | A1 | 1972 | |||
3 | A1 | 1338 | 1285 | -20 | A1 | 1305 | |||
4 | A1 | 834 | 801 | ||||||
5 | E | 3159 | 3033 | ||||||
6 | E | 1458 | 1400 | ||||||
7 | E | 915 | 878 | -19 | E | 897 | |||
8 | E | 366 | 352 |
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.