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 | 535 | 532 | -22 | A1g | 554 | |||
2 | A2u | 277 | 275 | -16 | A2u | 291 | |||
3 | B1g | 522 | 519 | -5 | B1g | 524 | was B2G | ||
4 | B2g | 220 | 218 | 0 | B2g | 218 | was B1G | ||
5 | B2u | 156 | 155 | -61 | B2u | 216 | was B1U | ||
6 | Eu | 625 | 621 | 35 | Eu | 586 | |||
7 | Eu | 179 | 177 | 16 | 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.