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 | 1576 | 1524 | -36 | A1 | 1560 | |||
2 | B1 | 153 | 148 | -586 | A1 | 734 | |||
3 | B2 | 2124 | 2054 | 1656 | A1 | 398 | |||
4 | B2 | 1040 | 1006 | 841 | B1 | 165 | |||
5 | B2 | 723 | 699 | -1353 | B2 | 2052 | |||
6 | B2 | 577 | 558 | -472 | B2 | 1030 | |||
7 | B2 | 388 | 375 | -206 | B2 | 581 | |||
8 | E | 1280 | 1238 | -10 | E | 1248 | |||
9 | E | 620 | 600 | -13 | E | 613 | |||
10 | E | 542 | 524 | -26 | E | 550 | |||
11 | E | 83 | 80 | -10 | 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.