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' | 1836 | 1836 | 40 | A' | 1796 | |||
2 | A' | 1406 | 1406 | 8 | A' | 1398 | |||
3 | A' | 1342 | 1342 | 8 | A' | 1334 | |||
4 | A' | 1222 | 1222 | 10 | A' | 1212 | |||
5 | A' | 1213 | 1213 | 96 | A' | 1117 | |||
6 | A' | 1045 | 1045 | 9 | A' | 1036 | |||
7 | A' | 770 | 770 | 4 | A' | 766 | |||
8 | A' | 660 | 660 | 6 | A' | 654 | |||
9 | A' | 605 | 605 | 1 | A' | 604 | |||
10 | A' | 515 | 515 | 3 | A' | 512 | |||
11 | A' | 373 | 373 | -4 | A' | 377 | |||
12 | A' | 364 | 364 | -1 | A' | 365 | |||
13 | A' | 259 | 259 | -30 | A' | 289 | |||
14 | A' | 176 | 176 | 5 | A' | 171 | |||
15 | A" | 1169 | 1169 | -9 | A" | 1178 | |||
16 | A" | 672 | 672 | 24 | A" | 648 | |||
17 | A" | 575 | 575 | 16 | A" | 559 | |||
18 | A" | 466 | 466 | 5 | A" | 461 | |||
19 | A" | 249 | 249 | -6 | A" | 255 | |||
20 | A" | 128 | 128 | 2 | A" | 126 | |||
21 | A" | 38 | 38 | -22 | 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.