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 | 405 | 365 | -110 | A1 | 475 | reference obscure | ||
2 | A1 | 180 | 162 | -56 | A1 | 218 | |||
3 | B1 | 438 | 394 | -17 | B1 | 411 | |||
4 | B2 | 218 | 196 | -47 | B2 | 243 | |||
5 | E1 | 407 | 366 | -105 | E1 | 471 | |||
6 | E1 | 161 | 145 | -46 | E1 | 191 | |||
7 | E2 | 434 | 390 | -85 | E2 | 475 | |||
8 | E2 | 137 | 124 | -28 | E2 | 152 | |||
9 | E2 | 48 | 43 | -13 | E2 | 56 | |||
10 | E3 | 441 | 397 | -40 | E3 | 437 | |||
11 | E3 | 204 | 183 | -65 | 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.