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' | 3270 | 3128 | ||||||
2 | A' | 3184 | 3046 | ||||||
3 | A' | 3165 | 3028 | ||||||
4 | A' | 1713 | 1639 | ||||||
5 | A' | 1650 | 1579 | ||||||
6 | A' | 1425 | 1363 | ||||||
7 | A' | 1295 | 1239 | ||||||
8 | A' | 1159 | 1109 | ||||||
9 | A' | 904 | 865 | ||||||
10 | A' | 622 | 595 | ||||||
11 | A' | 356 | 340 | -150 | A' | 490 | +-50 | ||
12 | A" | 1030 | 985 | ||||||
13 | A" | 1011 | 967 | ||||||
14 | A" | 691 | 661 | ||||||
15 | A" | 172 | 164 | 14 | 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.