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' | 2038 | 1851 | 55 | A' | 1796 | |||
2 | A' | 1557 | 1415 | 17 | A' | 1398 | |||
3 | A' | 1486 | 1350 | 16 | A' | 1334 | |||
4 | A' | 1385 | 1258 | 46 | A' | 1212 | |||
5 | A' | 1329 | 1207 | 90 | A' | 1117 | |||
6 | A' | 1143 | 1038 | 2 | A' | 1036 | |||
7 | A' | 846 | 768 | 2 | A' | 766 | |||
8 | A' | 722 | 656 | 2 | A' | 654 | |||
9 | A' | 661 | 601 | -3 | A' | 604 | |||
10 | A' | 564 | 512 | 0 | A' | 512 | |||
11 | A' | 404 | 367 | -10 | A' | 377 | |||
12 | A' | 395 | 359 | -6 | A' | 365 | |||
13 | A' | 279 | 254 | -35 | A' | 289 | |||
14 | A' | 189 | 172 | 1 | A' | 171 | |||
15 | A" | 1353 | 1229 | 51 | A" | 1178 | |||
16 | A" | 772 | 701 | 53 | A" | 648 | |||
17 | A" | 646 | 587 | 28 | A" | 559 | |||
18 | A" | 521 | 473 | 12 | A" | 461 | |||
19 | A" | 275 | 250 | -5 | A" | 255 | |||
20 | A" | 144 | 131 | 5 | A" | 126 | |||
21 | A" | 43 | 40 | -20 | 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.