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' | 1855 | 1855 | 59 | A' | 1796 | |||
2 | A' | 1404 | 1404 | 6 | A' | 1398 | |||
3 | A' | 1363 | 1363 | 29 | A' | 1334 | |||
4 | A' | 1274 | 1274 | 62 | A' | 1212 | |||
5 | A' | 1236 | 1236 | 119 | A' | 1117 | |||
6 | A' | 1040 | 1040 | 4 | A' | 1036 | |||
7 | A' | 737 | 737 | -29 | A' | 766 | |||
8 | A' | 636 | 636 | -18 | A' | 654 | |||
9 | A' | 588 | 588 | -16 | A' | 604 | |||
10 | A' | 492 | 492 | -20 | A' | 512 | |||
11 | A' | 363 | 363 | -14 | A' | 377 | |||
12 | A' | 351 | 351 | -14 | A' | 365 | |||
13 | A' | 243 | 243 | -46 | A' | 289 | |||
14 | A' | 195 | 195 | 24 | A' | 171 | |||
15 | A" | 1243 | 1243 | 65 | A" | 1178 | |||
16 | A" | 690 | 690 | 42 | A" | 648 | |||
17 | A" | 567 | 567 | 8 | A" | 559 | |||
18 | A" | 453 | 453 | -8 | A" | 461 | |||
19 | A" | 243 | 243 | -12 | A" | 255 | |||
20 | A" | 132 | 132 | 6 | A" | 126 | |||
21 | A" | 9i | 9i | -69 | 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.