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 | 3243 | 3243 | ||||||
2 | A1 | 3077 | 3077 | ||||||
3 | A1 | 1486 | 1486 | ||||||
4 | A1 | 1423 | 1423 | 108 | A1 | 1315 | |||
5 | A1 | 1109 | 1109 | 65 | A1 | 1044 | |||
6 | A1 | 623 | 623 | -55 | A1 | 678 | |||
7 | A1 | 258 | 258 | -26 | A1 | 284 | |||
8 | A2 | 3181 | 3181 | ||||||
9 | A2 | 1466 | 1466 | ||||||
10 | A2 | 957 | 957 | ||||||
11 | A2 | 62i | 62i | ||||||
12 | B1 | 3181 | 3181 | ||||||
13 | B1 | 1490 | 1490 | ||||||
14 | B1 | 923 | 923 | ||||||
15 | B1 | 92 | 92 | -80 | B1 | 172 | |||
16 | B2 | 3241 | 3241 | ||||||
17 | B2 | 3071 | 3071 | ||||||
18 | B2 | 1457 | 1457 | ||||||
19 | B2 | 1404 | 1404 | ||||||
20 | B2 | 994 | 994 | ||||||
21 | B2 | 659 | 659 |
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.