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' | 1764 | 1752 | -44 | A' | 1796 | |||
2 | A' | 1338 | 1329 | -69 | A' | 1398 | |||
3 | A' | 1282 | 1273 | -61 | A' | 1334 | |||
4 | A' | 1177 | 1169 | -43 | A' | 1212 | |||
5 | A' | 1141 | 1133 | 16 | A' | 1117 | |||
6 | A' | 1002 | 995 | -41 | A' | 1036 | |||
7 | A' | 741 | 736 | -30 | A' | 766 | |||
8 | A' | 635 | 630 | -24 | A' | 654 | |||
9 | A' | 578 | 574 | -30 | A' | 604 | |||
10 | A' | 493 | 490 | -22 | A' | 512 | |||
11 | A' | 357 | 355 | -22 | A' | 377 | |||
12 | A' | 350 | 347 | -18 | A' | 365 | |||
13 | A' | 247 | 245 | -44 | A' | 289 | |||
14 | A' | 170 | 169 | -2 | A' | 171 | |||
15 | A" | 1093 | 1086 | -92 | A" | 1178 | |||
16 | A" | 629 | 624 | -24 | A" | 648 | |||
17 | A" | 545 | 542 | -17 | A" | 559 | |||
18 | A" | 444 | 441 | -20 | A" | 461 | |||
19 | A" | 236 | 234 | -21 | A" | 255 | |||
20 | A" | 119 | 118 | -8 | A" | 126 | |||
21 | A" | 34 | 34 | -26 | 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.