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 | 2256 | 2137 | -52 | A1 | 2189 | |||
2 | A1 | 1613 | 1528 | -59 | A1 | 1587 | |||
3 | A1 | 958 | 907 | -37 | A1 | 944 | |||
4 | A1 | 690 | 653 | -30 | A1 | 683 | |||
5 | A2 | 851 | 806 | -38 | A2 | 844 | |||
6 | B1 | 1633 | 1547 | -636 | B1 | 2183 | |||
7 | B1 | 876 | 830 | 87 | B1 | 743 | |||
8 | B2 | 2260 | 2141 | 540 | B2 | 1601 | |||
9 | B2 | 755 | 716 | -146 | 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.