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 | 2164 | 2134 | -112 | A1 | 2246 | |||
2 | A1 | 893 | 881 | -101 | A1 | 982 | |||
3 | A1 | 753 | 742 | -127 | A1 | 870 | |||
4 | A1 | 263 | 260 | -63 | A1 | 323 | |||
5 | A2 | 664 | 655 | -75 | A2 | 730 | |||
6 | B1 | 2194 | 2164 | -86 | B1 | 2251 | |||
7 | B1 | 647 | 638 | -92 | B1 | 730 | |||
8 | B2 | 928 | 915 | -66 | B2 | 981 | |||
9 | B2 | 810 | 799 | -104 | B2 | 903 |
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.