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 | 1040 | 982 | 7 | A1g | 975 | |||
2 | A1g | 452 | 427 | -4 | A1g | 431 | |||
3 | A1g | 233 | 220 | 50 | A1g | 170 | |||
4 | A1u | 92 | 86 | 25 | A1u | 61 | |||
5 | A2u | 718 | 678 | 3 | A2u | 675 | |||
6 | A2u | 396 | 374 | 2 | A2u | 372 | |||
7 | Eg | 928 | 876 | 17 | Eg | 859 | |||
8 | Eg | 358 | 338 | -2 | Eg | 340 | |||
9 | Eg | 236 | 223 | -0 | Eg | 223 | |||
10 | Eu | 836 | 789 | 11 | Eu | 778 | |||
11 | Eu | 294 | 278 | 7 | Eu | 271 | |||
12 | Eu | 174 | 164 | -5 | 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.