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 | 1758 | 1742 | -7 | A1 | 1749 | |||
2 | A1 | 1005 | 996 | -36 | A1 | 1032 | |||
3 | A1 | 578 | 572 | -50 | A1 | 622 | |||
4 | A1 | 395 | 391 | -43 | A1 | 434 | |||
5 | A1 | 229 | 227 | -31 | A1 | 258 | |||
6 | A2 | 149 | 148 | -19 | A2 | 167 | |||
7 | B1 | 611 | 605 | 41 | B1 | 564 | B1 and B2 switched | ||
8 | B1 | 299 | 296 | -27 | B1 | 323 | B1 and B2 switched | ||
9 | B2 | 1326 | 1314 | -13 | B2 | 1327 | B1 and B2 switched | ||
10 | B2 | 883 | 875 | -114 | B2 | 989 | B1 and B2 switched | ||
11 | B2 | 438 | 434 | -25 | B2 | 459 | B1 and B2 switched | ||
12 | B2 | 171 | 170 | -22 | 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.