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 | 3187 | 3187 | ||||||
2 | A1 | 3043 | 3043 | ||||||
3 | A1 | 1465 | 1465 | ||||||
4 | A1 | 1380 | 1380 | 65 | A1 | 1315 | |||
5 | A1 | 1084 | 1084 | 40 | A1 | 1044 | |||
6 | A1 | 665 | 665 | -13 | A1 | 678 | |||
7 | A1 | 278 | 278 | -6 | A1 | 284 | |||
8 | A2 | 3115 | 3115 | ||||||
9 | A2 | 1433 | 1433 | ||||||
10 | A2 | 904 | 904 | ||||||
11 | A2 | 50 | 50 | ||||||
12 | B1 | 3116 | 3116 | ||||||
13 | B1 | 1461 | 1461 | ||||||
14 | B1 | 864 | 864 | ||||||
15 | B1 | 116 | 116 | -56 | B1 | 172 | |||
16 | B2 | 3186 | 3186 | ||||||
17 | B2 | 3034 | 3034 | ||||||
18 | B2 | 1434 | 1434 | ||||||
19 | B2 | 1359 | 1359 | ||||||
20 | B2 | 945 | 945 | ||||||
21 | B2 | 704 | 704 |
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.