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 | 775 | 763 | -129 | A1 | 892 | |||
2 | A1 | 565 | 556 | -2 | A1 | 558 | |||
3 | A1 | 384 | 378 | -154 | A1 | 532 | |||
4 | A1 | 126 | 124 | -104 | A1 | 228 | |||
5 | A2 | 332 | 327 | -85 | A2 | 412 | |||
6 | B1 | 813 | 799 | -65 | B1 | 865 | B1 B2 switched | ||
7 | B1 | 257 | 253 | -100 | B1 | 353 | B1 B2 switched | ||
8 | B2 | 830 | 817 | 87 | B2 | 730 | B1 B2 switched | ||
9 | B2 | 382 | 376 | -99 | 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.