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 | A | 3421 | 3291 | -308 | A | 3599 | |||
2 | A | 1494 | 1437 | 35 | A | 1402 | |||
3 | A | 1000 | 962 | 85 | A | 877 | |||
4 | A | 79 | 76 | -295 | A | 371 | |||
5 | B | 3448 | 3317 | -291 | B | 3608 | |||
6 | B | 1167 | 1123 | -143 | B | 1266 |
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.