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' | 3771 | 3608 | 127 | A' | 3481 | |||
2 | A' | 3623 | 3466 | 146 | A' | 3320 | |||
3 | A' | 3138 | 3002 | 12 | A' | 2990 | |||
4 | A' | 1653 | 1582 | -30 | A' | 1612 | |||
5 | A' | 1501 | 1436 | -7 | A' | 1443 | |||
6 | A' | 1331 | 1274 | -51 | A' | 1325 | |||
7 | A' | 1158 | 1108 | -17 | A' | 1125 | |||
8 | A' | 918 | 878 | 35 | A' | 843 | |||
9 | A' | 440 | 421 | -18 | A' | 439 | |||
10 | A" | 983 | 940 | -45 | A" | 985 | |||
11 | A" | 629 | 602 | -68 | A" | 670 | |||
12 | A" | 200 | 191 | -202 | A" | 393 |
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.