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' | 3298 | 3149 | ||||||
2 | A' | 3221 | 3075 | ||||||
3 | A' | 3197 | 3053 | ||||||
4 | A' | 1706 | 1629 | ||||||
5 | A' | 1464 | 1398 | ||||||
6 | A' | 1372 | 1310 | ||||||
7 | A' | 1297 | 1238 | ||||||
8 | A' | 1128 | 1077 | ||||||
9 | A' | 863 | 824 | ||||||
10 | A' | 602 | 575 | ||||||
11 | A' | 328 | 313 | -177 | A' | 490 | +-50 | ||
12 | A" | 1043 | 996 | ||||||
13 | A" | 1036 | 989 | ||||||
14 | A" | 688 | 657 | ||||||
15 | A" | 190 | 182 | 32 | 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.