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 | 802 | 750 | -142 | A1 | 892 | |||
2 | A1 | 584 | 546 | -12 | A1 | 558 | |||
3 | A1 | 440 | 411 | -121 | A1 | 532 | |||
4 | A1 | 110 | 103 | -125 | A1 | 228 | |||
5 | A2 | 404 | 378 | -34 | A2 | 412 | |||
6 | B1 | 846 | 791 | -73 | B1 | 865 | B1 B2 switched | ||
7 | B1 | 327 | 306 | -47 | B1 | 353 | B1 B2 switched | ||
8 | B2 | 834 | 780 | 50 | B2 | 730 | B1 B2 switched | ||
9 | B2 | 439 | 411 | -64 | B2 | 475 | B1 B2 switched |
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.