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' | 3439 | 3088 | -49 | A' | 3137 | |||
2 | A' | 3321 | 2982 | 774 | A' | 2208 | |||
3 | A' | 2579 | 2316 | 695 | A' | 1621 | |||
4 | A' | 1873 | 1682 | 226 | A' | 1456 | |||
5 | A' | 1617 | 1452 | ||||||
6 | A' | 1329 | 1193 | -22 | A' | 1215 | |||
7 | A' | 1010 | 907 | ||||||
8 | A' | 701 | 629 | ||||||
9 | A' | 280 | 252 | ||||||
10 | A" | 1242 | 1115 | 25 | A" | 1090 | |||
11 | A" | 837 | 752 | ||||||
12 | A" | 435 | 391 |
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.