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' | 3221 | 3177 | ||||||
2 | A' | 3122 | 3079 | ||||||
3 | A' | 3101 | 3058 | ||||||
4 | A' | 1634 | 1611 | ||||||
5 | A' | 1408 | 1389 | ||||||
6 | A' | 1363 | 1344 | ||||||
7 | A' | 1266 | 1248 | ||||||
8 | A' | 1106 | 1090 | ||||||
9 | A' | 862 | 850 | ||||||
10 | A' | 592 | 583 | ||||||
11 | A' | 329 | 324 | -166 | A' | 490 | +-50 | ||
12 | A" | 994 | 980 | ||||||
13 | A" | 993 | 980 | ||||||
14 | A" | 655 | 646 | ||||||
15 | A" | 190 | 187 | 37 | 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.