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 | A1 | 595 | 594 | -81 | A1 | 675 | |||
2 | A1 | 495 | 494 | -58 | A1 | 552 | |||
3 | A1 | 175 | 175 | -67 | A1 | 242 | |||
4 | B1 | 228 | 227 | -15 | B1 | 242 | |||
5 | B2 | 575 | 574 | -40 | B2 | 614 | |||
6 | B2 | 280 | 279 | -71 | B2 | 350 |
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.