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 | 3840 | 3693 | 43 | A | 3650 | |||
2 | A | 3317 | 3190 | ||||||
3 | A | 3164 | 3043 | ||||||
4 | A | 1478 | 1421 | -38 | A | 1459 | |||
5 | A | 1361 | 1309 | -25 | A | 1334 | |||
6 | A | 1194 | 1149 | -27 | A | 1176 | |||
7 | A | 1055 | 1014 | -34 | A | 1048 | |||
8 | A | 569 | 547 | 65 | A | 482 | |||
9 | A | 427 | 411 | 177 | 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.