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 | 2749 | 2648 | 20 | A1 | 2628 | |||
2 | A1 | 2734 | 2634 | 24 | A1 | 2610 | |||
3 | A1 | 2008 | 1934 | 90 | A1 | 1844 | |||
4 | A1 | 1200 | 1156 | 30 | A1 | 1126 | |||
5 | A1 | 1026 | 988 | 3 | A1 | 985 | |||
6 | A1 | 820 | 790 | -9 | A1 | 799 | |||
7 | A1 | 724 | 697 | -5 | A1 | 702 | |||
8 | A2 | 1480 | 1426 | ||||||
9 | A2 | 852 | 820 | ||||||
10 | B1 | 1958 | 1886 | ||||||
11 | B1 | 1052 | 1013 | ||||||
12 | B1 | 762 | 734 | -7 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 618 | 595 | 355 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2723 | 2623 | 13 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1715 | 1652 | ||||||
16 | B2 | 812 | 782 | -254 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 718 | 692 | -93 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 481 | 463 | -137 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2732 | 2632 | 22 | E | 2610 | |||
20 | E | 1963 | 1891 | 91 | E | 1800 | |||
21 | E | 1578 | 1520 | -114 | E | 1634 | |||
22 | E | 1113 | 1072 | -337 | E | 1409 | |||
23 | E | 945 | 910 | -126 | E | 1036 | |||
24 | E | 905 | 872 | -20 | E | 892 | |||
25 | E | 800 | 771 | 61 | E | 710 | |||
26 | E | 638 | 614 | -4 | E | 618 | |||
27 | E | 579 | 557 |
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.