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 | A' | 3731 | 3555 | 74 | A' | 3481 | |||
2 | A' | 3579 | 3410 | 90 | A' | 3320 | |||
3 | A' | 3138 | 2990 | -0 | A' | 2990 | |||
4 | A' | 1676 | 1597 | -15 | A' | 1612 | |||
5 | A' | 1473 | 1404 | -39 | A' | 1443 | |||
6 | A' | 1314 | 1252 | -73 | A' | 1325 | |||
7 | A' | 1148 | 1094 | -31 | A' | 1125 | |||
8 | A' | 904 | 862 | 19 | A' | 843 | |||
9 | A' | 431 | 410 | -29 | A' | 439 | |||
10 | A" | 933 | 889 | -96 | A" | 985 | |||
11 | A" | 605 | 576 | -94 | A" | 670 | |||
12 | A" | 134i | 128i | -521 | A" | 393 |
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.