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 | 2736 | 2612 | -16 | A1 | 2628 | |||
2 | A1 | 2722 | 2599 | -11 | A1 | 2610 | |||
3 | A1 | 2037 | 1945 | 101 | A1 | 1844 | |||
4 | A1 | 1161 | 1109 | -17 | A1 | 1126 | |||
5 | A1 | 1015 | 969 | -16 | A1 | 985 | |||
6 | A1 | 822 | 785 | -14 | A1 | 799 | |||
7 | A1 | 718 | 686 | -16 | A1 | 702 | |||
8 | A2 | 1493 | 1426 | ||||||
9 | A2 | 874 | 835 | ||||||
10 | B1 | 1999 | 1908 | ||||||
11 | B1 | 1028 | 981 | ||||||
12 | B1 | 788 | 753 | 12 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 630 | 601 | 361 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2711 | 2588 | -22 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1708 | 1631 | ||||||
16 | B2 | 808 | 771 | -265 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 731 | 698 | -87 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 496 | 474 | -126 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2720 | 2597 | -13 | E | 2610 | |||
20 | E | 1998 | 1907 | 107 | E | 1800 | |||
21 | E | 1580 | 1508 | -126 | E | 1634 | |||
22 | E | 1080 | 1032 | -377 | E | 1409 | |||
23 | E | 956 | 913 | -123 | E | 1036 | |||
24 | E | 918 | 877 | -15 | E | 892 | |||
25 | E | 814 | 777 | 67 | E | 710 | |||
26 | E | 647 | 618 | 0 | E | 618 | |||
27 | E | 600 | 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.