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 | 1822 | 1602 | -147 | A1 | 1749 | |||
2 | A1 | 1105 | 971 | -61 | A1 | 1032 | |||
3 | A1 | 613 | 538 | -84 | A1 | 622 | |||
4 | A1 | 418 | 368 | -66 | A1 | 434 | |||
5 | A1 | 237 | 208 | -50 | A1 | 258 | |||
6 | A2 | 148 | 130 | -37 | A2 | 167 | |||
7 | B1 | 549 | 482 | -82 | B1 | 564 | B1 and B2 switched | ||
8 | B1 | 290 | 255 | -68 | B1 | 323 | B1 and B2 switched | ||
9 | B2 | 1483 | 1304 | -23 | B2 | 1327 | B1 and B2 switched | ||
10 | B2 | 1086 | 955 | -34 | B2 | 989 | B1 and B2 switched | ||
11 | B2 | 450 | 396 | -63 | B2 | 459 | B1 and B2 switched | ||
12 | B2 | 155 | 136 | -56 | 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.