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 | 1515 | 1494 | -66 | A1 | 1560 | |||
2 | A1 | 677 | 667 | -67 | A1 | 734 | |||
3 | A1 | 358 | 353 | -45 | A1 | 398 | |||
4 | B1 | 137 | 135 | -30 | B1 | 165 | |||
5 | B2 | 2119 | 2090 | 38 | B2 | 2052 | |||
6 | B2 | 965 | 952 | -78 | B2 | 1030 | |||
7 | B2 | 520 | 513 | -68 | B2 | 581 | |||
8 | E | 1158 | 1142 | -106 | E | 1248 | |||
9 | E | 602 | 594 | -19 | E | 613 | |||
10 | E | 510 | 503 | -47 | E | 550 | |||
11 | E | 87 | 86 | -4 | 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.