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' | 1857 | 1782 | -14 | A' | 1796 | |||
2 | A' | 1395 | 1339 | -59 | A' | 1398 | |||
3 | A' | 1314 | 1260 | -74 | A' | 1334 | |||
4 | A' | 1236 | 1186 | -26 | A' | 1212 | |||
5 | A' | 1184 | 1136 | 19 | A' | 1117 | |||
6 | A' | 997 | 957 | -79 | A' | 1036 | |||
7 | A' | 714 | 685 | -81 | A' | 766 | |||
8 | A' | 609 | 585 | -69 | A' | 654 | |||
9 | A' | 568 | 545 | -59 | A' | 604 | |||
10 | A' | 473 | 454 | -58 | A' | 512 | |||
11 | A' | 353 | 339 | -38 | A' | 377 | |||
12 | A' | 343 | 329 | -36 | A' | 365 | |||
13 | A' | 249 | 239 | -50 | A' | 289 | |||
14 | A' | 177 | 170 | -1 | A' | 171 | |||
15 | A" | 1210 | 1161 | -17 | A" | 1178 | |||
16 | A" | 625 | 600 | -48 | A" | 648 | |||
17 | A" | 497 | 477 | -82 | A" | 559 | |||
18 | A" | 428 | 410 | -51 | A" | 461 | |||
19 | A" | 231 | 221 | -34 | A" | 255 | |||
20 | A" | 122 | 117 | -9 | A" | 126 | |||
21 | A" | 22 | 21 | -39 | 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.