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 | 2323 | 2115 | -74 | A1 | 2189 | |||
2 | A1 | 1661 | 1513 | -74 | A1 | 1587 | |||
3 | A1 | 1024 | 932 | -12 | A1 | 944 | |||
4 | A1 | 739 | 672 | -11 | A1 | 683 | |||
5 | A2 | 902 | 822 | -22 | A2 | 844 | |||
6 | B1 | 1675 | 1525 | -658 | B1 | 2183 | |||
7 | B1 | 946 | 861 | 118 | B1 | 743 | |||
8 | B2 | 2318 | 2111 | 510 | B2 | 1601 | |||
9 | B2 | 815 | 742 | -120 | B2 | 862 |
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.