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' | 3182 | 3149 | ||||||
2 | A' | 3086 | 3054 | ||||||
3 | A' | 3060 | 3029 | ||||||
4 | A' | 1629 | 1612 | ||||||
5 | A' | 1510 | 1494 | ||||||
6 | A' | 1368 | 1354 | ||||||
7 | A' | 1243 | 1230 | ||||||
8 | A' | 1102 | 1090 | ||||||
9 | A' | 857 | 848 | ||||||
10 | A' | 598 | 591 | ||||||
11 | A' | 334 | 331 | -159 | A' | 490 | +-50 | ||
12 | A" | 973 | 963 | ||||||
13 | A" | 952 | 942 | ||||||
14 | A" | 651 | 644 | ||||||
15 | A" | 177 | 175 | 25 | 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.