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 | 2805 | 2664 | 36 | A1 | 2628 | |||
2 | A1 | 2787 | 2646 | 36 | A1 | 2610 | |||
3 | A1 | 1977 | 1877 | 33 | A1 | 1844 | |||
4 | A1 | 1203 | 1143 | 17 | A1 | 1126 | |||
5 | A1 | 1032 | 980 | -5 | A1 | 985 | |||
6 | A1 | 810 | 769 | -30 | A1 | 799 | |||
7 | A1 | 738 | 701 | -1 | A1 | 702 | |||
8 | A2 | 1435 | 1363 | ||||||
9 | A2 | 848 | 805 | ||||||
10 | B1 | 1928 | 1831 | ||||||
11 | B1 | 1049 | 996 | ||||||
12 | B1 | 772 | 733 | -8 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 636 | 604 | 364 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2772 | 2633 | 23 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1708 | 1622 | ||||||
16 | B2 | 818 | 776 | -260 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 743 | 706 | -79 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 482 | 457 | -143 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2781 | 2641 | 31 | E | 2610 | |||
20 | E | 1933 | 1836 | 36 | E | 1800 | |||
21 | E | 1564 | 1485 | -149 | E | 1634 | |||
22 | E | 1112 | 1056 | -353 | E | 1409 | |||
23 | E | 958 | 910 | -126 | E | 1036 | |||
24 | E | 934 | 887 | -5 | E | 892 | |||
25 | E | 828 | 787 | 77 | E | 710 | |||
26 | E | 648 | 615 | -3 | E | 618 | |||
27 | E | 594 | 564 |
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.