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 | 2176 | 2146 | -213 | A1 | 2359 | |||
2 | A1 | 1127 | 1112 | -128 | A1 | 1240 | |||
3 | A1 | 929 | 916 | -227 | A1 | 1144 | |||
4 | E | 2143 | 2113 | -258 | E | 2372 | |||
5 | E | 1012 | 998 | -116 | E | 1114 | |||
6 | E | 725 | 715 | -138 | E | 853 |
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.