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' | 1829 | 1768 | -28 | A' | 1796 | |||
2 | A' | 1385 | 1339 | -59 | A' | 1398 | |||
3 | A' | 1324 | 1280 | -54 | A' | 1334 | |||
4 | A' | 1212 | 1172 | -40 | A' | 1212 | |||
5 | A' | 1194 | 1155 | 38 | A' | 1117 | |||
6 | A' | 1038 | 1003 | -33 | A' | 1036 | |||
7 | A' | 766 | 741 | -25 | A' | 766 | |||
8 | A' | 657 | 635 | -19 | A' | 654 | |||
9 | A' | 599 | 579 | -25 | A' | 604 | |||
10 | A' | 511 | 494 | -18 | A' | 512 | |||
11 | A' | 369 | 357 | -20 | A' | 377 | |||
12 | A' | 361 | 349 | -16 | A' | 365 | |||
13 | A' | 258 | 249 | -40 | A' | 289 | |||
14 | A' | 174 | 168 | -3 | A' | 171 | |||
15 | A" | 1151 | 1112 | -66 | A" | 1178 | |||
16 | A" | 668 | 646 | -2 | A" | 648 | |||
17 | A" | 571 | 552 | -7 | A" | 559 | |||
18 | A" | 463 | 447 | -14 | A" | 461 | |||
19 | A" | 246 | 238 | -17 | A" | 255 | |||
20 | A" | 126 | 122 | -4 | A" | 126 | |||
21 | A" | 37 | 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.