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 | 1116 | 1116 | 52 | A1 | 1064 | |||
2 | A1 | 616 | 616 | 11 | A1 | 605 | |||
3 | A1 | 288 | 288 | 16 | A1 | 272 | |||
4 | A1 | 117 | 117 | 5 | A1 | 112 | |||
5 | A2 | 257 | 257 | 7 | A2 | 250 | |||
6 | B1 | 788 | 788 | 48 | B1 | 740 | |||
7 | B1 | 287 | 287 | 87 | B1 | 200 | |||
8 | B2 | 1174 | 1174 | 74 | B2 | 1100 | |||
9 | B2 | 319 | 319 | 41 | B2 | 278 |
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.