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 | A1 | 3241 | 3113 | 54 | A1 | 3060 | |||
2 | A1 | 1648 | 1583 | -1 | A1 | 1584 | |||
3 | A1 | 1179 | 1133 | ||||||
4 | A1 | 575 | 552 | ||||||
5 | A1 | 113 | 108 | ||||||
6 | A2 | 899 | 864 | ||||||
7 | A2 | 382 | 367 | ||||||
8 | B1 | 696 | 668 | -2410 | B1 | 3079 | |||
9 | B2 | 3219 | 3093 | ||||||
10 | B2 | 1283 | 1233 | ||||||
11 | B2 | 752 | 722 | ||||||
12 | B2 | 468 | 450 |
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.