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' | 1882 | 1800 | 4 | A' | 1796 | |||
2 | A' | 1422 | 1360 | -38 | A' | 1398 | |||
3 | A' | 1373 | 1313 | -21 | A' | 1334 | |||
4 | A' | 1320 | 1263 | 51 | A' | 1212 | |||
5 | A' | 1245 | 1191 | 74 | A' | 1117 | |||
6 | A' | 1046 | 1000 | -36 | A' | 1036 | |||
7 | A' | 741 | 709 | -57 | A' | 766 | |||
8 | A' | 638 | 610 | -44 | A' | 654 | |||
9 | A' | 592 | 566 | -38 | A' | 604 | |||
10 | A' | 497 | 476 | -36 | A' | 512 | |||
11 | A' | 361 | 345 | -32 | A' | 377 | |||
12 | A' | 354 | 339 | -26 | A' | 365 | |||
13 | A' | 244 | 233 | -56 | A' | 289 | |||
14 | A' | 193 | 184 | 13 | A' | 171 | |||
15 | A" | 1294 | 1238 | 60 | A" | 1178 | |||
16 | A" | 688 | 658 | 10 | A" | 648 | |||
17 | A" | 563 | 538 | -21 | A" | 559 | |||
18 | A" | 461 | 440 | -21 | A" | 461 | |||
19 | A" | 245 | 234 | -21 | A" | 255 | |||
20 | A" | 133 | 128 | 2 | A" | 126 | |||
21 | A" | 11i | 11i | -71 | 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.