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' | 3280 | 3065 | 38 | A' | 3027 | |||
2 | A' | 3165 | 2957 | 2 | A' | 2955 | |||
3 | A' | 2596 | 2426 | 96 | A' | 2330 | |||
4 | A' | 1550 | 1448 | 1 | A' | 1447 | |||
5 | A' | 1383 | 1292 | 4 | A' | 1288 | |||
6 | A' | 1054 | 985 | 5 | A' | 980 | |||
7 | A' | 767 | 716 | 4 | A' | 712 | |||
8 | A' | 609 | 569 | -21 | A' | 590 | |||
9 | A" | 3290 | 3074 | 42 | A" | 3032 | |||
10 | A" | 1538 | 1437 | 4 | A" | 1433 | |||
11 | A" | 952 | 889 | -32 | A" | 921 | |||
12 | A" | 231 | 216 | 71 | 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.