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' | 1880 | 1799 | 3 | A' | 1796 | |||
2 | A' | 1430 | 1368 | -30 | A' | 1398 | |||
3 | A' | 1373 | 1313 | -21 | A' | 1334 | |||
4 | A' | 1245 | 1191 | -21 | A' | 1212 | |||
5 | A' | 1239 | 1186 | 69 | A' | 1117 | |||
6 | A' | 1056 | 1010 | -26 | A' | 1036 | |||
7 | A' | 777 | 743 | -23 | A' | 766 | |||
8 | A' | 657 | 629 | -25 | A' | 654 | |||
9 | A' | 600 | 574 | -30 | A' | 604 | |||
10 | A' | 513 | 490 | -22 | A' | 512 | |||
11 | A' | 369 | 353 | -24 | A' | 377 | |||
12 | A' | 360 | 344 | -21 | A' | 365 | |||
13 | A' | 244 | 234 | -55 | A' | 289 | |||
14 | A' | 205 | 196 | 25 | A' | 171 | |||
15 | A" | 1198 | 1146 | -32 | A" | 1178 | |||
16 | A" | 660 | 632 | -16 | A" | 648 | |||
17 | A" | 568 | 543 | -16 | A" | 559 | |||
18 | A" | 460 | 440 | -21 | A" | 461 | |||
19 | A" | 242 | 232 | -23 | A" | 255 | |||
20 | A" | 123 | 118 | -8 | A" | 126 | |||
21 | A" | 26 | 25 | -35 | 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.