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 | A1g | 1045 | 979 | 4 | A1g | 975 | |||
2 | A1g | 454 | 425 | -6 | A1g | 431 | |||
3 | A1g | 233 | 219 | 49 | A1g | 170 | |||
4 | A1u | 92 | 86 | 25 | A1u | 61 | |||
5 | A2u | 721 | 676 | 1 | A2u | 675 | |||
6 | A2u | 398 | 373 | 1 | A2u | 372 | |||
7 | Eg | 937 | 878 | 19 | Eg | 859 | |||
8 | Eg | 359 | 337 | -3 | Eg | 340 | |||
9 | Eg | 236 | 222 | -1 | Eg | 223 | |||
10 | Eu | 843 | 790 | 12 | Eu | 778 | |||
11 | Eu | 295 | 277 | 6 | Eu | 271 | |||
12 | Eu | 174 | 163 | -6 | Eu | 169 |
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.