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' | 3496 | 3496 | 482 | A' | 3014 | |||
2 | A' | 3304 | 3304 | 381 | A' | 2923 | |||
3 | A' | 3158 | 3158 | 442 | A' | 2716 | |||
4 | A' | 1846 | 1846 | 103 | A' | 1743 | |||
5 | A' | 1666 | 1666 | 233 | A' | 1433 | |||
6 | A' | 1533 | 1533 | 138 | A' | 1395 | |||
7 | A' | 1477 | 1477 | 125 | A' | 1352 | |||
8 | A' | 1166 | 1166 | 52 | A' | 1114 | |||
9 | A' | 935 | 935 | 68 | A' | 867 | |||
10 | A' | 490 | 490 | -19 | A' | 509 | |||
11 | A" | 3460 | 3460 | 496 | A" | 2964 | |||
12 | A" | 1666 | 1666 | 235 | A" | 1431 | |||
13 | A" | 1139 | 1139 | 37 | A" | 1102 | |||
14 | A" | 790 | 790 | 26 | A" | 764 | |||
15 | A" | 152 | 152 | 2 | A" | 150 |
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.