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' | 1844 | 1748 | -48 | A' | 1796 | |||
2 | A' | 1406 | 1333 | -65 | A' | 1398 | |||
3 | A' | 1363 | 1292 | -42 | A' | 1334 | |||
4 | A' | 1289 | 1222 | 10 | A' | 1212 | |||
5 | A' | 1234 | 1170 | 53 | A' | 1117 | |||
6 | A' | 1039 | 985 | -51 | A' | 1036 | |||
7 | A' | 736 | 698 | -68 | A' | 766 | |||
8 | A' | 636 | 603 | -51 | A' | 654 | |||
9 | A' | 591 | 560 | -44 | A' | 604 | |||
10 | A' | 496 | 470 | -42 | A' | 512 | |||
11 | A' | 362 | 343 | -34 | A' | 377 | |||
12 | A' | 353 | 335 | -30 | A' | 365 | |||
13 | A' | 243 | 230 | -59 | A' | 289 | |||
14 | A' | 194 | 184 | 13 | A' | 171 | |||
15 | A" | 1262 | 1196 | 18 | A" | 1178 | |||
16 | A" | 679 | 643 | -5 | A" | 648 | |||
17 | A" | 567 | 537 | -22 | A" | 559 | |||
18 | A" | 456 | 433 | -28 | A" | 461 | |||
19 | A" | 243 | 231 | -24 | A" | 255 | |||
20 | A" | 132 | 126 | -0 | A" | 126 | |||
21 | A" | 13i | 12i | -72 | 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.