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 | 3868 | 3750 | 100 | A | 3650 | |||
2 | A | 3289 | 3190 | ||||||
3 | A | 3147 | 3052 | ||||||
4 | A | 1494 | 1449 | -10 | A | 1459 | |||
5 | A | 1378 | 1336 | 2 | A | 1334 | |||
6 | A | 1210 | 1173 | -3 | A | 1176 | |||
7 | A | 1063 | 1031 | -17 | A | 1048 | |||
8 | A | 598 | 580 | 98 | A | 482 | |||
9 | A | 426 | 413 | 179 | 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.