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 | 2673 | 2673 | 45 | A1 | 2628 | |||
2 | A1 | 2655 | 2655 | 45 | A1 | 2610 | |||
3 | A1 | 2010 | 2010 | 166 | A1 | 1844 | |||
4 | A1 | 1104 | 1104 | -22 | A1 | 1126 | |||
5 | A1 | 980 | 980 | -5 | A1 | 985 | |||
6 | A1 | 802 | 802 | 3 | A1 | 799 | |||
7 | A1 | 696 | 696 | -6 | A1 | 702 | |||
8 | A2 | 1494 | 1494 | ||||||
9 | A2 | 863 | 863 | ||||||
10 | B1 | 1978 | 1978 | ||||||
11 | B1 | 965 | 965 | ||||||
12 | B1 | 790 | 790 | 49 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 610 | 610 | 370 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2642 | 2642 | 32 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1673 | 1673 | ||||||
16 | B2 | 781 | 781 | -255 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 737 | 737 | -48 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 500 | 500 | -100 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2651 | 2651 | 41 | E | 2610 | |||
20 | E | 1975 | 1975 | 175 | E | 1800 | |||
21 | E | 1557 | 1557 | -77 | E | 1634 | |||
22 | E | 1013 | 1013 | -396 | E | 1409 | |||
23 | E | 936 | 936 | -100 | E | 1036 | |||
24 | E | 893 | 893 | 1 | E | 892 | |||
25 | E | 798 | 798 | 88 | E | 710 | |||
26 | E | 640 | 640 | 22 | E | 618 | |||
27 | E | 600 | 600 |
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.