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 | 1997 | 1794 | 45 | A1 | 1749 | |||
2 | A1 | 1140 | 1024 | -8 | A1 | 1032 | |||
3 | A1 | 682 | 613 | -9 | A1 | 622 | |||
4 | A1 | 468 | 420 | -14 | A1 | 434 | |||
5 | A1 | 274 | 246 | -12 | A1 | 258 | |||
6 | A2 | 170 | 152 | -15 | A2 | 167 | |||
7 | B1 | 662 | 594 | 30 | B1 | 564 | B1 and B2 switched | ||
8 | B1 | 351 | 315 | -8 | B1 | 323 | B1 and B2 switched | ||
9 | B2 | 1501 | 1348 | 21 | B2 | 1327 | B1 and B2 switched | ||
10 | B2 | 1095 | 984 | -5 | B2 | 989 | B1 and B2 switched | ||
11 | B2 | 492 | 442 | -17 | B2 | 459 | B1 and B2 switched | ||
12 | B2 | 197 | 177 | -15 | 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.