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 | 2213 | 2143 | -118 | A1 | 2261 | |||
2 | A1 | 412 | 399 | -100 | A1 | 499 | |||
3 | A1 | 206 | 199 | -55 | A1 | 254 | |||
4 | E | 726 | 703 | -108 | E | 811 | |||
5 | E | 510 | 494 | -106 | E | 600 | |||
6 | E | 144 | 140 | -36 | E | 176 |
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.