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 | 2218 | 2088 | -113 | A1 | 2201 | |||
2 | A1 | 935 | 881 | -68 | A1 | 949 | |||
3 | A1 | 455 | 429 | -122 | A1 | 551 | |||
4 | E | 2235 | 2104 | -91 | E | 2195 | |||
5 | E | 939 | 884 | -70 | E | 954 | |||
6 | E | 639 | 602 | -62 | 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.