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 | 3186 | 3186 | ||||||
2 | A1 | 3043 | 3043 | ||||||
3 | A1 | 1455 | 1455 | ||||||
4 | A1 | 1358 | 1358 | 43 | A1 | 1315 | |||
5 | A1 | 1069 | 1069 | 25 | A1 | 1044 | |||
6 | A1 | 687 | 687 | 9 | A1 | 678 | |||
7 | A1 | 283 | 283 | -1 | A1 | 284 | |||
8 | A2 | 3121 | 3121 | ||||||
9 | A2 | 1430 | 1430 | ||||||
10 | A2 | 882 | 882 | ||||||
11 | A2 | 64 | 64 | ||||||
12 | B1 | 3123 | 3123 | ||||||
13 | B1 | 1456 | 1456 | ||||||
14 | B1 | 833 | 833 | ||||||
15 | B1 | 136 | 136 | -36 | B1 | 172 | |||
16 | B2 | 3184 | 3184 | ||||||
17 | B2 | 3036 | 3036 | ||||||
18 | B2 | 1427 | 1427 | ||||||
19 | B2 | 1338 | 1338 | ||||||
20 | B2 | 926 | 926 | ||||||
21 | B2 | 729 | 729 |
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.