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 | 2193 | 2127 | -74 | A1 | 2201 | |||
2 | A1 | 928 | 900 | -49 | A1 | 949 | |||
3 | A1 | 450 | 437 | -114 | A1 | 551 | |||
4 | E | 2215 | 2148 | -47 | E | 2195 | |||
5 | E | 929 | 901 | -53 | E | 954 | |||
6 | E | 632 | 613 | -51 | E | 664 |
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.