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' | 2018 | 1837 | 41 | A' | 1796 | |||
2 | A' | 1549 | 1410 | 12 | A' | 1398 | |||
3 | A' | 1483 | 1350 | 16 | A' | 1334 | |||
4 | A' | 1380 | 1256 | 44 | A' | 1212 | |||
5 | A' | 1334 | 1215 | 98 | A' | 1117 | |||
6 | A' | 1147 | 1044 | 8 | A' | 1036 | |||
7 | A' | 848 | 772 | 6 | A' | 766 | |||
8 | A' | 724 | 660 | 6 | A' | 654 | |||
9 | A' | 664 | 604 | 0 | A' | 604 | |||
10 | A' | 566 | 515 | 3 | A' | 512 | |||
11 | A' | 406 | 369 | -8 | A' | 377 | |||
12 | A' | 394 | 359 | -6 | A' | 365 | |||
13 | A' | 281 | 256 | -33 | A' | 289 | |||
14 | A' | 186 | 170 | -1 | A' | 171 | |||
15 | A" | 1341 | 1221 | 43 | A" | 1178 | |||
16 | A" | 780 | 710 | 62 | A" | 648 | |||
17 | A" | 647 | 589 | 30 | A" | 559 | |||
18 | A" | 520 | 473 | 12 | A" | 461 | |||
19 | A" | 278 | 253 | -2 | A" | 255 | |||
20 | A" | 145 | 132 | 6 | A" | 126 | |||
21 | A" | 48 | 43 | -17 | 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.