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' | 1869 | 1788 | -8 | A' | 1796 | |||
2 | A' | 1425 | 1363 | -35 | A' | 1398 | |||
3 | A' | 1364 | 1305 | -29 | A' | 1334 | |||
4 | A' | 1239 | 1185 | -27 | A' | 1212 | |||
5 | A' | 1236 | 1183 | 66 | A' | 1117 | |||
6 | A' | 1057 | 1012 | -24 | A' | 1036 | |||
7 | A' | 781 | 747 | -19 | A' | 766 | |||
8 | A' | 667 | 638 | -16 | A' | 654 | |||
9 | A' | 608 | 582 | -22 | A' | 604 | |||
10 | A' | 519 | 496 | -16 | A' | 512 | |||
11 | A' | 373 | 357 | -20 | A' | 377 | |||
12 | A' | 366 | 350 | -15 | A' | 365 | |||
13 | A' | 255 | 244 | -45 | A' | 289 | |||
14 | A' | 176 | 168 | -3 | A' | 171 | |||
15 | A" | 1198 | 1146 | -32 | A" | 1178 | |||
16 | A" | 676 | 646 | -2 | A" | 648 | |||
17 | A" | 582 | 556 | -3 | A" | 559 | |||
18 | A" | 472 | 451 | -10 | A" | 461 | |||
19 | A" | 247 | 236 | -19 | A" | 255 | |||
20 | A" | 125 | 120 | -6 | A" | 126 | |||
21 | A" | 28 | 27 | -33 | 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.