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 | A | 4159 | 3580 | -70 | A | 3650 | |||
2 | A | 3392 | 2920 | ||||||
3 | A | 3248 | 2796 | ||||||
4 | A | 1591 | 1370 | -89 | A | 1459 | |||
5 | A | 1471 | 1266 | -68 | A | 1334 | |||
6 | A | 1282 | 1103 | -73 | A | 1176 | |||
7 | A | 1145 | 985 | -63 | A | 1048 | |||
8 | A | 901 | 776 | 294 | A | 482 | |||
9 | A | 416 | 358 | 124 | A | 234 |
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.