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 | 3167 | 3002 | 16 | A1 | 2986 | |||
2 | A1 | 1501 | 1423 | 1 | A1 | 1422 | |||
3 | A1 | 499 | 473 | -231 | A1 | 704 | |||
4 | A1 | 118 | 112 | -173 | A1 | 285 | |||
5 | A2 | 1110 | 1052 | -103 | A2 | 1155 | |||
6 | B1 | 3256 | 3086 | 38 | B1 | 3048 | |||
7 | B1 | 756 | 717 | -179 | B1 | 896 | |||
8 | B2 | 1202 | 1140 | -123 | B2 | 1263 | |||
9 | B2 | 606 | 575 | -163 | B2 | 738 |
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.