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' | 3258 | 3144 | ||||||
2 | A' | 3168 | 3057 | ||||||
3 | A' | 3149 | 3039 | ||||||
4 | A' | 1674 | 1615 | ||||||
5 | A' | 1572 | 1516 | ||||||
6 | A' | 1419 | 1369 | ||||||
7 | A' | 1280 | 1235 | ||||||
8 | A' | 1138 | 1098 | ||||||
9 | A' | 881 | 851 | ||||||
10 | A' | 600 | 579 | ||||||
11 | A' | 327 | 316 | -174 | A' | 490 | +-50 | ||
12 | A" | 1021 | 985 | ||||||
13 | A" | 1003 | 968 | ||||||
14 | A" | 678 | 654 | ||||||
15 | A" | 181 | 174 | 24 | 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.