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' | 1884 | 1787 | -9 | A' | 1796 | |||
2 | A' | 1448 | 1374 | -24 | A' | 1398 | |||
3 | A' | 1391 | 1319 | -15 | A' | 1334 | |||
4 | A' | 1273 | 1207 | -5 | A' | 1212 | |||
5 | A' | 1260 | 1195 | 78 | A' | 1117 | |||
6 | A' | 1069 | 1014 | -22 | A' | 1036 | |||
7 | A' | 781 | 741 | -25 | A' | 766 | |||
8 | A' | 662 | 627 | -27 | A' | 654 | |||
9 | A' | 606 | 574 | -30 | A' | 604 | |||
10 | A' | 512 | 486 | -26 | A' | 512 | |||
11 | A' | 371 | 352 | -25 | A' | 377 | |||
12 | A' | 363 | 344 | -21 | A' | 365 | |||
13 | A' | 249 | 236 | -53 | A' | 289 | |||
14 | A' | 177 | 168 | -3 | A' | 171 | |||
15 | A" | 1238 | 1174 | -4 | A" | 1178 | |||
16 | A" | 649 | 616 | -32 | A" | 648 | |||
17 | A" | 564 | 535 | -24 | A" | 559 | |||
18 | A" | 464 | 440 | -21 | A" | 461 | |||
19 | A" | 239 | 227 | -28 | A" | 255 | |||
20 | A" | 121 | 115 | -11 | A" | 126 | |||
21 | A" | 22 | 21 | -39 | 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.