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 | 2996 | 2969 | 18 | A1 | 2951 | |||
2 | A1 | 1367 | 1355 | -31 | A1 | 1386 | |||
3 | A1 | 1057 | 1047 | -28 | A1 | 1075 | |||
4 | A1 | 509 | 504 | -22 | A1 | 526 | |||
5 | A1 | 339 | 336 | -8 | A1 | 344 | |||
6 | A2 | 310 | 307 | 93 | A2 | 214 | |||
7 | E | 3083 | 3055 | 41 | E | 3014 | |||
8 | E | 1424 | 1411 | -46 | E | 1457 | |||
9 | E | 1062 | 1052 | -36 | E | 1088 | |||
10 | E | 653 | 647 | -77 | E | 724 | |||
11 | E | 338 | 335 | -16 | E | 351 | |||
12 | E | 236 | 234 | -5 | 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.