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' | 3566 | 3109 | 82 | A' | 3027 | |||
2 | A' | 3377 | 2944 | -4 | A' | 2948 | |||
3 | A' | 1864 | 1625 | -193 | A' | 1818 | |||
4 | A' | 1684 | 1468 | 53 | A' | 1415 | |||
5 | A' | 1567 | 1366 | -2 | A' | 1368 | |||
6 | A' | 1211 | 1056 | -52 | A' | 1108 | |||
7 | A' | 1039 | 906 | -50 | A' | 956 | |||
8 | A' | 649 | 566 | -38 | A' | 604 | |||
9 | A' | 452 | 394 | -51 | A' | 445 | |||
10 | A' | 326 | 284 | -64 | A' | 348 | |||
11 | A" | 3559 | 3103 | 113 | A" | 2990 | |||
12 | A" | 1680 | 1464 | 33 | A" | 1431 | |||
13 | A" | 1142 | 996 | -36 | A" | 1032 | |||
14 | A" | 487 | 424 | -94 | A" | 518 | |||
15 | A" | 137 | 120 | -46 | A" | 166 |
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.