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' | 3216 | 3071 | A' | |||||
2 | A' | 3046 | 2909 | A' | |||||
3 | A' | 2860 | 2732 | -83 | A' | 2815 | |||
4 | A' | 1669 | 1594 | A' | |||||
5 | A' | 1435 | 1371 | -57 | A' | 1428 | |||
6 | A' | 1315 | 1256 | -59 | A' | 1315 | |||
7 | A' | 1169 | 1117 | 17 | A' | 1100 | |||
8 | A' | 994 | 950 | -82 | A' | 1032 | |||
9 | A' | 841 | 804 | -19 | A' | 823 | |||
10 | A' | 392 | 375 | 12 | A' | 363 | |||
11 | A" | 3125 | 2984 | A" | |||||
12 | A" | 1431 | 1366 | A" | |||||
13 | A" | 1045 | 998 | A" | |||||
14 | A" | 750 | 717 | -25 | A" | 742 | |||
15 | A" | 87 | 83 | -62 | 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.