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 | 3180 | 3180 | ||||||
2 | A1 | 3036 | 3036 | ||||||
3 | A1 | 1441 | 1441 | ||||||
4 | A1 | 1343 | 1343 | 28 | A1 | 1315 | |||
5 | A1 | 1066 | 1066 | 22 | A1 | 1044 | |||
6 | A1 | 702 | 702 | 24 | A1 | 678 | |||
7 | A1 | 289 | 289 | 5 | A1 | 284 | |||
8 | A2 | 3116 | 3116 | ||||||
9 | A2 | 1420 | 1420 | ||||||
10 | A2 | 874 | 874 | ||||||
11 | A2 | 42i | 42i | ||||||
12 | B1 | 3117 | 3117 | ||||||
13 | B1 | 1449 | 1449 | ||||||
14 | B1 | 821 | 821 | ||||||
15 | B1 | 129 | 129 | -43 | B1 | 172 | |||
16 | B2 | 3178 | 3178 | ||||||
17 | B2 | 3029 | 3029 | ||||||
18 | B2 | 1412 | 1412 | ||||||
19 | B2 | 1324 | 1324 | ||||||
20 | B2 | 922 | 922 | ||||||
21 | B2 | 743 | 743 |
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.