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 | 2789 | 2651 | 23 | A1 | 2628 | |||
2 | A1 | 2769 | 2631 | 21 | A1 | 2610 | |||
3 | A1 | 2049 | 1947 | 103 | A1 | 1844 | |||
4 | A1 | 1181 | 1122 | -4 | A1 | 1126 | |||
5 | A1 | 1026 | 975 | -10 | A1 | 985 | |||
6 | A1 | 827 | 786 | -13 | A1 | 799 | |||
7 | A1 | 726 | 690 | -12 | A1 | 702 | |||
8 | A2 | 1511 | 1436 | ||||||
9 | A2 | 865 | 822 | ||||||
10 | B1 | 2005 | 1906 | ||||||
11 | B1 | 1043 | 991 | ||||||
12 | B1 | 799 | 759 | 18 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 630 | 599 | 359 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2772 | 2635 | 25 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1739 | 1653 | ||||||
16 | B2 | 818 | 778 | -258 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 730 | 694 | -91 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 497 | 473 | -127 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2781 | 2643 | 33 | E | 2610 | |||
20 | E | 2006 | 1907 | 107 | E | 1800 | |||
21 | E | 1605 | 1525 | -109 | E | 1634 | |||
22 | E | 1100 | 1045 | -364 | E | 1409 | |||
23 | E | 961 | 914 | -122 | E | 1036 | |||
24 | E | 926 | 880 | -12 | E | 892 | |||
25 | E | 814 | 774 | 64 | E | 710 | |||
26 | E | 654 | 622 | 4 | E | 618 | |||
27 | E | 603 | 573 |
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.