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 | A1 | 3014 | 2971 | 20 | A1 | 2951 | |||
2 | A1 | 1387 | 1367 | -19 | A1 | 1386 | |||
3 | A1 | 1063 | 1048 | -27 | A1 | 1075 | |||
4 | A1 | 511 | 503 | -23 | A1 | 526 | |||
5 | A1 | 340 | 335 | -9 | A1 | 344 | |||
6 | A2 | 311 | 306 | 92 | A2 | 214 | |||
7 | E | 3106 | 3062 | 48 | E | 3014 | |||
8 | E | 1458 | 1437 | -20 | E | 1457 | |||
9 | E | 1077 | 1061 | -27 | E | 1088 | |||
10 | E | 663 | 653 | -71 | E | 724 | |||
11 | E | 338 | 333 | -18 | E | 351 | |||
12 | E | 234 | 231 | -8 | E | 239 |
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.