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' | 3310 | 3156 | ||||||
2 | A' | 3189 | 3041 | ||||||
3 | A' | 2301 | 2194 | 279 | A' | 1915 | |||
4 | A' | 1540 | 1468 | ||||||
5 | A' | 1335 | 1273 | 89 | A' | 1184 | |||
6 | A' | 840 | 801 | -65 | A' | 866 | |||
7 | A' | 401 | 383 | ||||||
8 | A' | 348 | 332 | -141 | A' | 474 | |||
9 | A" | 3174 | 3026 | ||||||
10 | A" | 1078 | 1028 | -100 | A" | 1127 | |||
11 | A" | 874 | 833 | ||||||
12 | A" | 309 | 294 |
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.