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 | 3997 | 3609 | 10 | A | 3599 | |||
2 | A | 1654 | 1494 | 92 | A | 1402 | |||
3 | A | 1017 | 918 | 41 | A | 877 | |||
4 | A | 65 | 59 | -312 | A | 371 | |||
5 | B | 4009 | 3620 | 12 | B | 3608 | |||
6 | B | 1274 | 1151 | -115 | 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.