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 | 699 | 677 | -70 | A1 | 747 | |||
2 | A1 | 579 | 561 | -10 | A1 | 571 | |||
3 | A1 | 331 | 320 | -41 | A1 | 361 | reassigned from 7 | ||
4 | A1 | 115 | 111 | -45 | A1 | 156 | |||
5 | A2 | 318 | 309 | A2 | |||||
6 | B1 | 712 | 690 | -43 | B1 | 733 | |||
7 | B1 | 223 | 216 | -34 | B1 | 250 | reassigned from 9 | ||
8 | B2 | 671 | 650 | 28 | B2 | 622 | |||
9 | B2 | 348 | 338 | -71 | B2 | 409 | reassigned from 3 |
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.