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 | 3206 | 3206 | ||||||
2 | A1 | 3058 | 3058 | ||||||
3 | A1 | 1456 | 1456 | ||||||
4 | A1 | 1358 | 1358 | 43 | A1 | 1315 | |||
5 | A1 | 1071 | 1071 | 27 | A1 | 1044 | |||
6 | A1 | 689 | 689 | 11 | A1 | 678 | |||
7 | A1 | 284 | 284 | -0 | A1 | 284 | |||
8 | A2 | 3144 | 3144 | ||||||
9 | A2 | 1430 | 1430 | ||||||
10 | A2 | 885 | 885 | ||||||
11 | A2 | 78 | 78 | ||||||
12 | B1 | 3145 | 3145 | ||||||
13 | B1 | 1458 | 1458 | ||||||
14 | B1 | 836 | 836 | ||||||
15 | B1 | 137 | 137 | -35 | B1 | 172 | |||
16 | B2 | 3204 | 3204 | ||||||
17 | B2 | 3051 | 3051 | ||||||
18 | B2 | 1427 | 1427 | ||||||
19 | B2 | 1337 | 1337 | ||||||
20 | B2 | 929 | 929 | ||||||
21 | B2 | 731 | 731 |
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.