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' | 3850 | 3598 | 34 | A' | 3564 | |||
2 | A' | 3696 | 3453 | 14 | A' | 3439 | |||
3 | A' | 3068 | 2866 | 13 | A' | 2854 | |||
4 | A' | 1847 | 1725 | -29 | A' | 1754 | |||
5 | A' | 1660 | 1551 | -26 | A' | 1577 | |||
6 | A' | 1461 | 1365 | -25 | A' | 1390 | |||
7 | A' | 1306 | 1220 | -38 | A' | 1258 | |||
8 | A' | 1072 | 1001 | -44 | A' | 1046 | |||
9 | A' | 566 | 529 | -52 | A' | 581 | |||
10 | A" | 1064 | 994 | -27 | A" | 1021 | |||
11 | A" | 653 | 610 | 8 | A" | 603 | |||
12 | A" | 59i | 55i | -344 | A" | 289 |
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.