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' | 3223 | 3070 | 43 | A' | 3027 | |||
2 | A' | 3107 | 2960 | 5 | A' | 2955 | |||
3 | A' | 2528 | 2408 | 78 | A' | 2330 | |||
4 | A' | 1483 | 1413 | -34 | A' | 1447 | |||
5 | A' | 1325 | 1262 | -26 | A' | 1288 | |||
6 | A' | 1018 | 970 | -10 | A' | 980 | |||
7 | A' | 730 | 695 | -17 | A' | 712 | |||
8 | A' | 618 | 588 | -2 | A' | 590 | |||
9 | A" | 3228 | 3075 | 43 | A" | 3032 | |||
10 | A" | 1471 | 1401 | -32 | A" | 1433 | |||
11 | A" | 928 | 884 | -37 | A" | 921 | |||
12 | A" | 220 | 210 | 65 | A" | 145 |
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.