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' | 3269 | 3152 | ||||||
2 | A' | 3177 | 3063 | ||||||
3 | A' | 3161 | 3048 | ||||||
4 | A' | 1681 | 1620 | ||||||
5 | A' | 1585 | 1528 | ||||||
6 | A' | 1419 | 1368 | ||||||
7 | A' | 1288 | 1241 | ||||||
8 | A' | 1153 | 1112 | ||||||
9 | A' | 900 | 867 | ||||||
10 | A' | 615 | 593 | ||||||
11 | A' | 353 | 340 | -150 | A' | 490 | +-50 | ||
12 | A" | 1007 | 971 | ||||||
13 | A" | 997 | 961 | ||||||
14 | A" | 679 | 655 | ||||||
15 | A" | 184 | 177 | 27 | 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.