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' | 3746 | 3500 | -63 | A' | 3564 | |||
2 | A' | 3617 | 3379 | -60 | A' | 3439 | |||
3 | A' | 3036 | 2837 | -17 | A' | 2854 | |||
4 | A' | 1797 | 1679 | -75 | A' | 1754 | |||
5 | A' | 1731 | 1617 | 40 | A' | 1577 | |||
6 | A' | 1497 | 1399 | 9 | A' | 1390 | |||
7 | A' | 1294 | 1210 | -49 | A' | 1258 | |||
8 | A' | 1093 | 1021 | -25 | A' | 1046 | |||
9 | A' | 586 | 547 | -34 | A' | 581 | |||
10 | A" | 1114 | 1041 | 20 | A" | 1021 | |||
11 | A" | 655 | 612 | 9 | A" | 603 | |||
12 | A" | 455 | 425 | 136 | 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.