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' | 1957 | 1835 | 39 | A' | 1796 | |||
2 | A' | 1462 | 1371 | -27 | A' | 1398 | |||
3 | A' | 1383 | 1297 | -37 | A' | 1334 | |||
4 | A' | 1293 | 1212 | 0 | A' | 1212 | |||
5 | A' | 1243 | 1165 | 48 | A' | 1117 | |||
6 | A' | 1049 | 984 | -52 | A' | 1036 | |||
7 | A' | 754 | 707 | -59 | A' | 766 | |||
8 | A' | 643 | 603 | -51 | A' | 654 | |||
9 | A' | 596 | 559 | -45 | A' | 604 | |||
10 | A' | 497 | 466 | -46 | A' | 512 | |||
11 | A' | 370 | 347 | -30 | A' | 377 | |||
12 | A' | 360 | 338 | -27 | A' | 365 | |||
13 | A' | 260 | 244 | -45 | A' | 289 | |||
14 | A' | 183 | 172 | 1 | A' | 171 | |||
15 | A" | 1266 | 1188 | 10 | A" | 1178 | |||
16 | A" | 679 | 637 | -11 | A" | 648 | |||
17 | A" | 553 | 518 | -41 | A" | 559 | |||
18 | A" | 453 | 425 | -36 | A" | 461 | |||
19 | A" | 245 | 230 | -25 | A" | 255 | |||
20 | A" | 131 | 123 | -3 | A" | 126 | |||
21 | A" | 27 | 26 | -34 | 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.