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' | 1867 | 1867 | 71 | A' | 1796 | |||
2 | A' | 1424 | 1424 | 26 | A' | 1398 | |||
3 | A' | 1367 | 1367 | 33 | A' | 1334 | |||
4 | A' | 1248 | 1248 | 36 | A' | 1212 | |||
5 | A' | 1233 | 1233 | 116 | A' | 1117 | |||
6 | A' | 1063 | 1063 | 27 | A' | 1036 | |||
7 | A' | 785 | 785 | 19 | A' | 766 | |||
8 | A' | 669 | 669 | 15 | A' | 654 | |||
9 | A' | 609 | 609 | 5 | A' | 604 | |||
10 | A' | 522 | 522 | 10 | A' | 512 | |||
11 | A' | 374 | 374 | -3 | A' | 377 | |||
12 | A' | 365 | 365 | 0 | A' | 365 | |||
13 | A' | 250 | 250 | -39 | A' | 289 | |||
14 | A' | 209 | 209 | 38 | A' | 171 | |||
15 | A" | 1188 | 1188 | 10 | A" | 1178 | |||
16 | A" | 684 | 684 | 36 | A" | 648 | |||
17 | A" | 582 | 582 | 23 | A" | 559 | |||
18 | A" | 469 | 469 | 8 | A" | 461 | |||
19 | A" | 249 | 249 | -6 | A" | 255 | |||
20 | A" | 126 | 126 | -0 | 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.