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 | 3534 | 3348 | -251 | A | 3599 | |||
2 | A | 1525 | 1444 | 42 | A | 1402 | |||
3 | A | 1083 | 1026 | 149 | A | 877 | |||
4 | A | 139 | 132 | -239 | A | 371 | |||
5 | B | 3556 | 3369 | -239 | B | 3608 | |||
6 | B | 1194 | 1131 | -135 | B | 1266 |
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.