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' | 2036 | 1844 | 48 | A' | 1796 | |||
2 | A' | 1561 | 1414 | 16 | A' | 1398 | |||
3 | A' | 1497 | 1356 | 22 | A' | 1334 | |||
4 | A' | 1399 | 1267 | 55 | A' | 1212 | |||
5 | A' | 1345 | 1218 | 101 | A' | 1117 | |||
6 | A' | 1153 | 1044 | 8 | A' | 1036 | |||
7 | A' | 849 | 769 | 3 | A' | 766 | |||
8 | A' | 723 | 655 | 1 | A' | 654 | |||
9 | A' | 663 | 600 | -4 | A' | 604 | |||
10 | A' | 565 | 512 | -0 | A' | 512 | |||
11 | A' | 403 | 365 | -12 | A' | 377 | |||
12 | A' | 395 | 358 | -7 | A' | 365 | |||
13 | A' | 275 | 249 | -40 | A' | 289 | |||
14 | A' | 189 | 172 | 1 | A' | 171 | |||
15 | A" | 1364 | 1235 | 57 | A" | 1178 | |||
16 | A" | 776 | 703 | 55 | A" | 648 | |||
17 | A" | 651 | 589 | 30 | A" | 559 | |||
18 | A" | 522 | 472 | 11 | A" | 461 | |||
19 | A" | 276 | 250 | -5 | A" | 255 | |||
20 | A" | 145 | 131 | 5 | A" | 126 | |||
21 | A" | 46 | 41 | -19 | 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.