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 | 3612 | 3485 | 34 | A1 | 3451 | |||
2 | A1 | 2581 | 2490 | -5 | A1 | 2495 | |||
3 | A1 | 1647 | 1589 | -36 | A1 | 1625 | |||
4 | A1 | 1366 | 1318 | -19 | A1 | 1337 | |||
5 | A1 | 1164 | 1123 | -102 | A1 | 1225 | |||
6 | A2 | 874 | 843 | 80 | A2 | 763 | estimated from perturbation in nu4 | ||
7 | B1 | 1009 | 974 | -31 | B1 | 1005 | |||
8 | B1 | 556 | 536 | -134 | B1 | 670 | estimated from perturbation in nu4 | ||
9 | B2 | 3712 | 3581 | 47 | B2 | 3534 | |||
10 | B2 | 2657 | 2563 | -1 | B2 | 2564 | |||
11 | B2 | 1143 | 1103 | -28 | B2 | 1131 | |||
12 | B2 | 737 | 711 | 116 | B2 | 595 | estimated from perturbation in nu4 |
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.