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 | 3269 | 3120 | 60 | A1 | 3060 | |||
2 | A1 | 1660 | 1584 | -0 | A1 | 1584 | |||
3 | A1 | 1212 | 1157 | ||||||
4 | A1 | 586 | 559 | ||||||
5 | A1 | 111 | 106 | ||||||
6 | A2 | 852 | 813 | ||||||
7 | A2 | 363 | 347 | ||||||
8 | B1 | 691 | 660 | -2419 | B1 | 3079 | |||
9 | B2 | 3246 | 3098 | ||||||
10 | B2 | 1318 | 1258 | ||||||
11 | B2 | 773 | 738 | ||||||
12 | B2 | 472 | 451 |
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.