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' | 1841 | 1780 | -16 | A' | 1796 | |||
2 | A' | 1434 | 1387 | -11 | A' | 1398 | |||
3 | A' | 1356 | 1311 | -23 | A' | 1334 | |||
4 | A' | 1248 | 1207 | -5 | A' | 1212 | |||
5 | A' | 1215 | 1175 | 58 | A' | 1117 | |||
6 | A' | 1031 | 997 | -39 | A' | 1036 | |||
7 | A' | 758 | 733 | -33 | A' | 766 | |||
8 | A' | 650 | 629 | -25 | A' | 654 | |||
9 | A' | 601 | 581 | -23 | A' | 604 | |||
10 | A' | 509 | 492 | -20 | A' | 512 | |||
11 | A' | 368 | 356 | -21 | A' | 377 | |||
12 | A' | 360 | 348 | -17 | A' | 365 | |||
13 | A' | 249 | 241 | -48 | A' | 289 | |||
14 | A' | 178 | 172 | 1 | A' | 171 | |||
15 | A" | 1214 | 1173 | -5 | A" | 1178 | |||
16 | A" | 644 | 623 | -25 | A" | 648 | |||
17 | A" | 564 | 545 | -14 | A" | 559 | |||
18 | A" | 466 | 450 | -11 | A" | 461 | |||
19 | A" | 245 | 237 | -18 | A" | 255 | |||
20 | A" | 126 | 122 | -4 | A" | 126 | |||
21 | A" | 38 | 37 | -23 | 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.