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 | A' | 1863 | 1863 | 67 | A' | 1796 | |||
2 | A' | 1438 | 1438 | 40 | A' | 1398 | |||
3 | A' | 1373 | 1373 | 39 | A' | 1334 | |||
4 | A' | 1256 | 1256 | 44 | A' | 1212 | |||
5 | A' | 1239 | 1239 | 122 | A' | 1117 | |||
6 | A' | 1054 | 1054 | 18 | A' | 1036 | |||
7 | A' | 768 | 768 | 2 | A' | 766 | |||
8 | A' | 653 | 653 | -1 | A' | 654 | |||
9 | A' | 601 | 601 | -3 | A' | 604 | |||
10 | A' | 507 | 507 | -5 | A' | 512 | |||
11 | A' | 369 | 369 | -8 | A' | 377 | |||
12 | A' | 361 | 361 | -4 | A' | 365 | |||
13 | A' | 250 | 250 | -39 | A' | 289 | |||
14 | A' | 179 | 179 | 8 | A' | 171 | |||
15 | A" | 1223 | 1223 | 45 | A" | 1178 | |||
16 | A" | 637 | 637 | -11 | A" | 648 | |||
17 | A" | 550 | 550 | -9 | A" | 559 | |||
18 | A" | 459 | 459 | -2 | A" | 461 | |||
19 | A" | 237 | 237 | -18 | A" | 255 | |||
20 | A" | 120 | 120 | -6 | A" | 126 | |||
21 | A" | 27 | 27 | -33 | A" | 60 |
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.