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 | 1812 | 1749 | -0 | A1 | 1749 | |||
2 | A1 | 1054 | 1017 | -15 | A1 | 1032 | |||
3 | A1 | 635 | 613 | -9 | A1 | 622 | |||
4 | A1 | 438 | 423 | -11 | A1 | 434 | |||
5 | A1 | 258 | 249 | -9 | A1 | 258 | |||
6 | A2 | 154 | 149 | -18 | A2 | 167 | |||
7 | B1 | 606 | 585 | 21 | B1 | 564 | B1 and B2 switched | ||
8 | B1 | 326 | 315 | -8 | B1 | 323 | B1 and B2 switched | ||
9 | B2 | 1368 | 1320 | -7 | B2 | 1327 | B1 and B2 switched | ||
10 | B2 | 985 | 950 | -39 | B2 | 989 | B1 and B2 switched | ||
11 | B2 | 459 | 443 | -16 | B2 | 459 | B1 and B2 switched | ||
12 | B2 | 181 | 175 | -17 | 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.