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 | 2791 | 2610 | -18 | A1 | 2628 | |||
2 | A1 | 2772 | 2593 | -17 | A1 | 2610 | |||
3 | A1 | 1973 | 1845 | 1 | A1 | 1844 | |||
4 | A1 | 1255 | 1173 | 47 | A1 | 1126 | |||
5 | A1 | 1041 | 974 | -11 | A1 | 985 | |||
6 | A1 | 816 | 763 | -36 | A1 | 799 | |||
7 | A1 | 731 | 684 | -18 | A1 | 702 | |||
8 | A2 | 1401 | 1311 | ||||||
9 | A2 | 796 | 744 | ||||||
10 | B1 | 1918 | 1794 | ||||||
11 | B1 | 1085 | 1015 | ||||||
12 | B1 | 752 | 703 | -38 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 663 | 620 | 380 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2766 | 2587 | -23 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1708 | 1597 | ||||||
16 | B2 | 822 | 769 | -267 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 735 | 687 | -98 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 457 | 427 | -173 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2774 | 2594 | -16 | E | 2610 | |||
20 | E | 1926 | 1801 | 1 | E | 1800 | |||
21 | E | 1554 | 1453 | -181 | E | 1634 | |||
22 | E | 1155 | 1081 | -328 | E | 1409 | |||
23 | E | 966 | 903 | -133 | E | 1036 | |||
24 | E | 938 | 877 | -15 | E | 892 | |||
25 | E | 803 | 751 | 41 | E | 710 | |||
26 | E | 637 | 596 | -22 | E | 618 | |||
27 | E | 567 | 530 |
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.