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' | 3107 | 3083 | 38 | A' | 3045 | |||
2 | A' | 3014 | 2991 | 17 | A' | 2974 | |||
3 | A' | 1450 | 1439 | 42 | A' | 1397 | |||
4 | A' | 1371 | 1360 | -74 | A' | 1434 | |||
5 | A' | 1321 | 1311 | -69 | A' | 1380 | |||
6 | A' | 1092 | 1084 | -47 | A' | 1131 | |||
7 | A' | 865 | 858 | -60 | A' | 918 | |||
8 | A' | 618 | 613 | -44 | A' | 657 | |||
9 | A' | 573 | 568 | -35 | A' | 603 | |||
10 | A" | 3138 | 3114 | 34 | A" | 3080 | |||
11 | A" | 1558 | 1546 | -37 | A" | 1583 | |||
12 | A" | 1435 | 1424 | 14 | A" | 1410 | |||
13 | A" | 1067 | 1059 | -37 | A" | 1096 | |||
14 | A" | 455 | 451 | -24 | A" | 475 | |||
15 | A" | 31 | 31 | 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.