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 | 452 | 431 | -44 | A1 | 475 | reference obscure | ||
2 | A1 | 211 | 202 | -16 | A1 | 218 | |||
3 | B1 | 286 | 272 | -139 | B1 | 411 | |||
4 | B2 | 231 | 220 | -23 | B2 | 243 | |||
5 | E1 | 439 | 418 | -53 | E1 | 471 | |||
6 | E1 | 188 | 179 | -12 | E1 | 191 | |||
7 | E2 | 424 | 404 | -71 | E2 | 475 | |||
8 | E2 | 136 | 130 | -22 | E2 | 152 | |||
9 | E2 | 73 | 69 | 13 | E2 | 56 | |||
10 | E3 | 340 | 325 | -112 | E3 | 437 | |||
11 | E3 | 246 | 234 | -14 | 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.