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 | 2710 | 2673 | 45 | A1 | 2628 | |||
2 | A1 | 2696 | 2659 | 49 | A1 | 2610 | |||
3 | A1 | 1940 | 1914 | 70 | A1 | 1844 | |||
4 | A1 | 1153 | 1138 | 12 | A1 | 1126 | |||
5 | A1 | 994 | 981 | -4 | A1 | 985 | |||
6 | A1 | 788 | 777 | -22 | A1 | 799 | |||
7 | A1 | 705 | 695 | -7 | A1 | 702 | |||
8 | A2 | 1366 | 1347 | ||||||
9 | A2 | 831 | 820 | ||||||
10 | B1 | 1912 | 1885 | ||||||
11 | B1 | 1009 | 995 | ||||||
12 | B1 | 758 | 748 | 7 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 629 | 620 | 380 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2684 | 2647 | 37 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1619 | 1597 | ||||||
16 | B2 | 781 | 770 | -266 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 713 | 703 | -82 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 466 | 460 | -140 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2694 | 2657 | 47 | E | 2610 | |||
20 | E | 1907 | 1880 | 80 | E | 1800 | |||
21 | E | 1487 | 1467 | -167 | E | 1634 | |||
22 | E | 1065 | 1050 | -359 | E | 1409 | |||
23 | E | 922 | 910 | -126 | E | 1036 | |||
24 | E | 900 | 888 | -4 | E | 892 | |||
25 | E | 793 | 782 | 72 | E | 710 | |||
26 | E | 616 | 607 | -11 | E | 618 | |||
27 | E | 576 | 568 |
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.