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' | 1873 | 1773 | -23 | A' | 1796 | |||
2 | A' | 1408 | 1333 | -65 | A' | 1398 | |||
3 | A' | 1338 | 1266 | -68 | A' | 1334 | |||
4 | A' | 1223 | 1157 | -55 | A' | 1212 | |||
5 | A' | 1211 | 1147 | 30 | A' | 1117 | |||
6 | A' | 1020 | 966 | -70 | A' | 1036 | |||
7 | A' | 733 | 694 | -72 | A' | 766 | |||
8 | A' | 625 | 592 | -62 | A' | 654 | |||
9 | A' | 579 | 548 | -56 | A' | 604 | |||
10 | A' | 482 | 456 | -56 | A' | 512 | |||
11 | A' | 360 | 340 | -37 | A' | 377 | |||
12 | A' | 348 | 329 | -36 | A' | 365 | |||
13 | A' | 248 | 235 | -54 | A' | 289 | |||
14 | A' | 176 | 166 | -5 | A' | 171 | |||
15 | A" | 1186 | 1123 | -55 | A" | 1178 | |||
16 | A" | 657 | 622 | -26 | A" | 648 | |||
17 | A" | 536 | 508 | -51 | A" | 559 | |||
18 | A" | 436 | 412 | -49 | A" | 461 | |||
19 | A" | 234 | 222 | -33 | A" | 255 | |||
20 | A" | 123 | 116 | -10 | A" | 126 | |||
21 | A" | 11 | 11 | -49 | 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.