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 | 3131 | 3105 | ||||||
2 | A1 | 2967 | 2942 | ||||||
3 | A1 | 1387 | 1375 | ||||||
4 | A1 | 1277 | 1266 | -49 | A1 | 1315 | |||
5 | A1 | 1028 | 1020 | -24 | A1 | 1044 | |||
6 | A1 | 658 | 653 | -25 | A1 | 678 | |||
7 | A1 | 278 | 276 | -8 | A1 | 284 | |||
8 | A2 | 3052 | 3026 | ||||||
9 | A2 | 1349 | 1338 | ||||||
10 | A2 | 839 | 832 | ||||||
11 | A2 | 22i | 22i | ||||||
12 | B1 | 3054 | 3028 | ||||||
13 | B1 | 1382 | 1370 | ||||||
14 | B1 | 796 | 789 | ||||||
15 | B1 | 117 | 116 | -56 | B1 | 172 | |||
16 | B2 | 3130 | 3103 | ||||||
17 | B2 | 2957 | 2932 | ||||||
18 | B2 | 1354 | 1343 | ||||||
19 | B2 | 1256 | 1245 | ||||||
20 | B2 | 889 | 882 | ||||||
21 | B2 | 691 | 685 |
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.