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 | 372 | 356 | -119 | A1 | 475 | reference obscure | ||
2 | A1 | 163 | 156 | -62 | A1 | 218 | |||
3 | B1 | 347 | 332 | -79 | B1 | 411 | |||
4 | B2 | 193 | 184 | -59 | B2 | 243 | |||
5 | E1 | 371 | 355 | -116 | E1 | 471 | |||
6 | E1 | 148 | 142 | -49 | E1 | 191 | |||
7 | E2 | 384 | 368 | -107 | E2 | 475 | |||
8 | E2 | 119 | 114 | -38 | E2 | 152 | |||
9 | E2 | 54 | 52 | -4 | E2 | 56 | |||
10 | E3 | 365 | 349 | -88 | E3 | 437 | |||
11 | E3 | 190 | 182 | -66 | 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.