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' | 3563 | 3107 | 62 | A' | 3045 | |||
2 | A' | 3369 | 2938 | -36 | A' | 2974 | |||
3 | A' | 1667 | 1453 | 56 | A' | 1397 | |||
4 | A' | 1547 | 1349 | -85 | A' | 1434 | |||
5 | A' | 1341 | 1169 | -211 | A' | 1380 | |||
6 | A' | 1167 | 1017 | -114 | A' | 1131 | |||
7 | A' | 923 | 805 | -113 | A' | 918 | |||
8 | A' | 561 | 489 | -168 | A' | 657 | |||
9 | A' | 484 | 422 | -181 | A' | 603 | |||
10 | A" | 3574 | 3116 | 36 | A" | 3080 | |||
11 | A" | 2089 | 1822 | 239 | A" | 1583 | |||
12 | A" | 1678 | 1463 | 53 | A" | 1410 | |||
13 | A" | 1160 | 1011 | -85 | A" | 1096 | |||
14 | A" | 410 | 358 | -117 | A" | 475 | |||
15 | A" | 31i | 27i | A" | internal rotation, almost free rotor |
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.