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 | 789 | 697 | -195 | A1 | 892 | |||
2 | A1 | 587 | 518 | -115 | A1 | 633 | |||
3 | A1 | 376 | 332 | -222 | A1 | 554 | |||
4 | B1 | 298 | 263 | ||||||
5 | B2 | 555 | 490 | ||||||
6 | B2 | 163 | 144 | ||||||
7 | E | 816 | 721 | -97 | E | 818 | |||
8 | E | 363 | 321 | -204 | E | 525 | |||
9 | E | 208 | 184 | -203 | E | 387 |
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.