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 | 1821 | 1702 | -47 | A1 | 1749 | |||
2 | A1 | 1065 | 995 | -37 | A1 | 1032 | |||
3 | A1 | 634 | 592 | -30 | A1 | 622 | |||
4 | A1 | 444 | 415 | -19 | A1 | 434 | |||
5 | A1 | 270 | 252 | -6 | A1 | 258 | |||
6 | A2 | 159 | 148 | -19 | A2 | 167 | |||
7 | B1 | 588 | 549 | -15 | B1 | 564 | B1 and B2 switched | ||
8 | B1 | 334 | 312 | -11 | B1 | 323 | B1 and B2 switched | ||
9 | B2 | 1388 | 1297 | -30 | B2 | 1327 | B1 and B2 switched | ||
10 | B2 | 1037 | 969 | -20 | B2 | 989 | B1 and B2 switched | ||
11 | B2 | 468 | 437 | -22 | B2 | 459 | B1 and B2 switched | ||
12 | B2 | 192 | 179 | -13 | B2 | 192 | B1 and B2 switched |
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.