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 | 3107 | 3107 | 527 | A1 | 2580 | |||
2 | A1 | 1544 | 1544 | -131 | A1 | 1675 | |||
3 | A1 | 1312 | 1312 | 102 | A1 | 1210 | |||
4 | B1 | 1072 | 1072 | 36 | B1 | 1037 | |||
5 | B2 | 3253 | 3253 | 535 | B2 | 2718 | |||
6 | B2 | 909 | 909 | 85 | B2 | 824 |
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.