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' | 3273 | 3140 | ||||||
2 | A' | 3190 | 3061 | ||||||
3 | A' | 3171 | 3043 | ||||||
4 | A' | 1673 | 1605 | ||||||
5 | A' | 1511 | 1449 | ||||||
6 | A' | 1427 | 1369 | ||||||
7 | A' | 1292 | 1240 | ||||||
8 | A' | 1151 | 1104 | ||||||
9 | A' | 902 | 866 | ||||||
10 | A' | 615 | 590 | ||||||
11 | A' | 353 | 338 | -152 | A' | 490 | +-50 | ||
12 | A" | 1014 | 973 | ||||||
13 | A" | 1008 | 967 | ||||||
14 | A" | 692 | 663 | ||||||
15 | A" | 180 | 173 | 23 | 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.