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' | 1735 | 1735 | -61 | A' | 1796 | |||
2 | A' | 1300 | 1300 | -98 | A' | 1398 | |||
3 | A' | 1239 | 1239 | -95 | A' | 1334 | |||
4 | A' | 1143 | 1143 | -69 | A' | 1212 | |||
5 | A' | 1099 | 1099 | -18 | A' | 1117 | |||
6 | A' | 978 | 978 | -58 | A' | 1036 | |||
7 | A' | 723 | 723 | -43 | A' | 766 | |||
8 | A' | 625 | 625 | -29 | A' | 654 | |||
9 | A' | 570 | 570 | -34 | A' | 604 | |||
10 | A' | 487 | 487 | -25 | A' | 512 | |||
11 | A' | 354 | 354 | -23 | A' | 377 | |||
12 | A' | 347 | 347 | -18 | A' | 365 | |||
13 | A' | 252 | 252 | -37 | A' | 289 | |||
14 | A' | 171 | 171 | 0 | A' | 171 | |||
15 | A" | 1047 | 1047 | -131 | A" | 1178 | |||
16 | A" | 624 | 624 | -24 | A" | 648 | |||
17 | A" | 536 | 536 | -23 | A" | 559 | |||
18 | A" | 437 | 437 | -24 | A" | 461 | |||
19 | A" | 236 | 236 | -19 | A" | 255 | |||
20 | A" | 121 | 121 | -5 | A" | 126 | |||
21 | A" | 36 | 36 | -24 | 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.