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 | 3498 | 3357 | 23 | A1 | 3334 | |||
2 | A1 | 3091 | 2966 | 48 | A1 | 2918 | |||
3 | A1 | 2182 | 2094 | -30 | A1 | 2124 | |||
4 | A1 | 1452 | 1393 | 11 | A1 | 1382 | |||
5 | A1 | 940 | 902 | -29 | A1 | 931 | |||
6 | E | 3174 | 3046 | 38 | E | 3008 | |||
7 | E | 1519 | 1458 | 6 | E | 1452 | |||
8 | E | 1069 | 1026 | -27 | E | 1053 | |||
9 | E | 533 | 511 | -122 | E | 633 | |||
10 | E | 225 | 216 | -112 | E | 328 |
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.