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 | 3125 | 3009 | 23 | A1 | 2986 | |||
2 | A1 | 1441 | 1387 | -35 | A1 | 1422 | |||
3 | A1 | 479 | 461 | -243 | A1 | 704 | |||
4 | A1 | 118 | 114 | -171 | A1 | 285 | |||
5 | A2 | 1092 | 1051 | -104 | A2 | 1155 | |||
6 | B1 | 3209 | 3090 | 42 | B1 | 3048 | |||
7 | B1 | 739 | 711 | -185 | B1 | 896 | |||
8 | B2 | 1185 | 1141 | -122 | B2 | 1263 | |||
9 | B2 | 574 | 553 | -185 | 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.