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 | 1535 | 1508 | -52 | A1 | 1560 | |||
2 | A1 | 706 | 694 | -40 | A1 | 734 | |||
3 | A1 | 377 | 371 | -27 | A1 | 398 | |||
4 | B1 | 145 | 142 | -23 | B1 | 165 | |||
5 | B2 | 2087 | 2051 | -1 | B2 | 2052 | |||
6 | B2 | 998 | 980 | -50 | B2 | 1030 | |||
7 | B2 | 553 | 544 | -37 | B2 | 581 | |||
8 | E | 1173 | 1152 | -96 | E | 1248 | |||
9 | E | 593 | 583 | -30 | E | 613 | |||
10 | E | 528 | 519 | -31 | E | 550 | |||
11 | E | 70 | 69 | -21 | E | 90 |
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.