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 | 1571 | 1522 | -38 | A1 | 1560 | |||
2 | A1 | 717 | 695 | -39 | A1 | 734 | |||
3 | A1 | 386 | 374 | -24 | A1 | 398 | |||
4 | B1 | 154 | 149 | -16 | B1 | 165 | |||
5 | B2 | 2122 | 2057 | 5 | B2 | 2052 | |||
6 | B2 | 1026 | 994 | -36 | B2 | 1030 | |||
7 | B2 | 569 | 551 | -30 | B2 | 581 | |||
8 | E | 1229 | 1191 | -57 | E | 1248 | |||
9 | E | 620 | 601 | -12 | E | 613 | |||
10 | E | 548 | 532 | -18 | E | 550 | |||
11 | E | 65 | 63 | -27 | 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.