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 | 695 | 668 | -223 | A1 | 892 | |||
2 | A1 | 476 | 458 | -100 | A1 | 558 | |||
3 | A1 | 352 | 339 | -193 | A1 | 532 | |||
4 | A1 | 108 | 104 | -124 | A1 | 228 | |||
5 | A2 | 334 | 321 | -91 | A2 | 412 | |||
6 | B1 | 692 | 666 | -199 | B1 | 865 | B1 B2 switched | ||
7 | B1 | 247 | 237 | -116 | B1 | 353 | B1 B2 switched | ||
8 | B2 | 688 | 661 | -69 | B2 | 730 | B1 B2 switched | ||
9 | B2 | 370 | 356 | -119 | 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.