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 | 3139 | 3139 | ||||||
2 | A1 | 2984 | 2984 | ||||||
3 | A1 | 1423 | 1423 | ||||||
4 | A1 | 1330 | 1330 | 15 | A1 | 1315 | |||
5 | A1 | 1055 | 1055 | 11 | A1 | 1044 | |||
6 | A1 | 655 | 655 | -23 | A1 | 678 | |||
7 | A1 | 279 | 279 | -5 | A1 | 284 | |||
8 | A2 | 3060 | 3060 | ||||||
9 | A2 | 1384 | 1384 | ||||||
10 | A2 | 872 | 872 | ||||||
11 | A2 | 9i | 9i | ||||||
12 | B1 | 3063 | 3063 | ||||||
13 | B1 | 1416 | 1416 | ||||||
14 | B1 | 833 | 833 | ||||||
15 | B1 | 118 | 118 | -54 | B1 | 172 | |||
16 | B2 | 3137 | 3137 | ||||||
17 | B2 | 2974 | 2974 | ||||||
18 | B2 | 1391 | 1391 | ||||||
19 | B2 | 1308 | 1308 | ||||||
20 | B2 | 916 | 916 | ||||||
21 | B2 | 690 | 690 |
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.