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 | 764 | 760 | -132 | A1 | 892 | |||
2 | A1 | 494 | 491 | -67 | A1 | 558 | |||
3 | A1 | 419 | 416 | -116 | A1 | 532 | |||
4 | A1 | 177 | 176 | -52 | A1 | 228 | |||
5 | A2 | 373 | 371 | -41 | A2 | 412 | |||
6 | B1 | 736 | 732 | -133 | B1 | 865 | B1 B2 switched | ||
7 | B1 | 274 | 272 | -81 | B1 | 353 | B1 B2 switched | ||
8 | B2 | 681 | 678 | -52 | B2 | 730 | B1 B2 switched | ||
9 | B2 | 428 | 426 | -49 | 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.