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 | 3217 | 3217 | ||||||
2 | A1 | 3033 | 3033 | ||||||
3 | A1 | 1463 | 1463 | ||||||
4 | A1 | 1404 | 1404 | 89 | A1 | 1315 | |||
5 | A1 | 1093 | 1093 | 49 | A1 | 1044 | |||
6 | A1 | 603 | 603 | -75 | A1 | 678 | |||
7 | A1 | 249 | 249 | -35 | A1 | 284 | |||
8 | A2 | 3157 | 3157 | ||||||
9 | A2 | 1444 | 1444 | ||||||
10 | A2 | 941 | 941 | ||||||
11 | A2 | 75i | 75i | ||||||
12 | B1 | 3157 | 3157 | ||||||
13 | B1 | 1466 | 1466 | ||||||
14 | B1 | 907 | 907 | ||||||
15 | B1 | 95 | 95 | -77 | B1 | 172 | |||
16 | B2 | 3215 | 3215 | ||||||
17 | B2 | 3029 | 3029 | ||||||
18 | B2 | 1436 | 1436 | ||||||
19 | B2 | 1380 | 1380 | ||||||
20 | B2 | 977 | 977 | ||||||
21 | B2 | 634 | 634 |
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.