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' | 3396 | 3092 | ||||||
2 | A' | 3334 | 3035 | ||||||
3 | A' | 3302 | 3006 | ||||||
4 | A' | 1891 | 1722 | ||||||
5 | A' | 1825 | 1661 | ||||||
6 | A' | 1538 | 1400 | ||||||
7 | A' | 1398 | 1273 | ||||||
8 | A' | 1265 | 1152 | ||||||
9 | A' | 979 | 891 | ||||||
10 | A' | 663 | 603 | ||||||
11 | A' | 384 | 350 | -140 | A' | 490 | +-50 | ||
12 | A" | 1132 | 1030 | ||||||
13 | A" | 1092 | 994 | ||||||
14 | A" | 751 | 684 | ||||||
15 | A" | 186 | 169 | 19 | A" | 150 | +-20 |
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.