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 | 3872 | 3584 | -66 | A | 3650 | |||
2 | A | 3350 | 3101 | ||||||
3 | A | 3207 | 2969 | ||||||
4 | A | 1553 | 1438 | -21 | A | 1459 | |||
5 | A | 1424 | 1318 | -16 | A | 1334 | |||
6 | A | 1244 | 1152 | -24 | A | 1176 | |||
7 | A | 1106 | 1024 | -24 | A | 1048 | |||
8 | A | 767 | 710 | 228 | A | 482 | |||
9 | A | 443 | 410 | 176 | 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.