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 | 387 | 372 | -103 | A1 | 475 | reference obscure | ||
2 | A1 | 162 | 156 | -62 | A1 | 218 | |||
3 | B1 | 299 | 287 | -124 | B1 | 411 | |||
4 | B2 | 180 | 173 | -70 | B2 | 243 | |||
5 | E1 | 384 | 369 | -102 | E1 | 471 | |||
6 | E1 | 144 | 139 | -52 | E1 | 191 | |||
7 | E2 | 388 | 373 | -102 | E2 | 475 | |||
8 | E2 | 112 | 108 | -44 | E2 | 152 | |||
9 | E2 | 51 | 49 | -7 | E2 | 56 | |||
10 | E3 | 342 | 329 | -108 | E3 | 437 | |||
11 | E3 | 185 | 178 | -70 | E3 | 248 |
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.