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 | 2728 | 2631 | 3 | A1 | 2628 | |||
2 | A1 | 2715 | 2618 | 8 | A1 | 2610 | |||
3 | A1 | 2008 | 1936 | 92 | A1 | 1844 | |||
4 | A1 | 1176 | 1134 | 8 | A1 | 1126 | |||
5 | A1 | 1016 | 980 | -5 | A1 | 985 | |||
6 | A1 | 815 | 786 | -13 | A1 | 799 | |||
7 | A1 | 714 | 688 | -14 | A1 | 702 | |||
8 | A2 | 1445 | 1393 | ||||||
9 | A2 | 856 | 826 | ||||||
10 | B1 | 1961 | 1891 | ||||||
11 | B1 | 1042 | 1005 | ||||||
12 | B1 | 764 | 736 | -5 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 631 | 609 | 369 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2709 | 2612 | 2 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1699 | 1638 | ||||||
16 | B2 | 807 | 778 | -258 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 712 | 687 | -98 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 476 | 459 | -141 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2717 | 2620 | 10 | E | 2610 | |||
20 | E | 1964 | 1893 | 93 | E | 1800 | |||
21 | E | 1562 | 1506 | -128 | E | 1634 | |||
22 | E | 1096 | 1057 | -352 | E | 1409 | |||
23 | E | 949 | 915 | -121 | E | 1036 | |||
24 | E | 919 | 886 | -6 | E | 892 | |||
25 | E | 799 | 771 | 61 | E | 710 | |||
26 | E | 634 | 611 | -7 | E | 618 | |||
27 | E | 586 | 565 |
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.