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' | 3292 | 2971 | -62 | A' | 3033 | |||
2 | A' | 3220 | 2906 | 64 | A' | 2842 | |||
3 | A' | 3153 | 2846 | ||||||
4 | A' | 1660 | 1498 | ||||||
5 | A' | 1596 | 1441 | 1 | A' | 1440 | |||
6 | A' | 1574 | 1421 | 55 | A' | 1366 | |||
7 | A' | 1110 | 1002 | -136 | A' | 1138 | |||
8 | A' | 1045 | 944 | ||||||
9 | A' | 438 | 395 | -133 | A' | 528 | |||
10 | A" | 3396 | 3066 | -46 | A" | 3112 | |||
11 | A" | 3252 | 2935 | -52 | A" | 2987 | |||
12 | A" | 1665 | 1503 | 63 | A" | 1440 | |||
13 | A" | 1319 | 1190 | 15 | A" | 1175 | |||
14 | A" | 895 | 808 | ||||||
15 | A" | 131 | 118 |
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.