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 | 550 | 496 | -59 | A1g | 554 | |||
2 | A2u | 281 | 253 | -38 | A2u | 291 | |||
3 | B1g | 529 | 477 | -47 | B1g | 524 | was B2G | ||
4 | B2g | 203 | 183 | -35 | B2g | 218 | was B1G | ||
5 | B2u | 172 | 155 | -61 | B2u | 216 | was B1U | ||
6 | Eu | 613 | 553 | -33 | Eu | 586 | |||
7 | Eu | 132 | 119 | -42 | Eu | 161 |
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.