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 | 2209 | 2139 | -220 | A1 | 2359 | |||
2 | A1 | 1126 | 1091 | -150 | A1 | 1240 | |||
3 | A1 | 874 | 847 | -297 | A1 | 1144 | |||
4 | E | 2217 | 2147 | -225 | E | 2372 | |||
5 | E | 1070 | 1036 | -78 | E | 1114 | |||
6 | E | 699 | 677 | -176 | E | 853 |
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.