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 | 2682 | 2661 | 33 | A1 | 2628 | |||
2 | A1 | 2670 | 2648 | 38 | A1 | 2610 | |||
3 | A1 | 1959 | 1943 | 99 | A1 | 1844 | |||
4 | A1 | 1168 | 1158 | 32 | A1 | 1126 | |||
5 | A1 | 999 | 991 | 6 | A1 | 985 | |||
6 | A1 | 793 | 786 | -13 | A1 | 799 | |||
7 | A1 | 697 | 691 | -11 | A1 | 702 | |||
8 | A2 | 1378 | 1367 | ||||||
9 | A2 | 821 | 814 | ||||||
10 | B1 | 1910 | 1894 | ||||||
11 | B1 | 1021 | 1013 | ||||||
12 | B1 | 744 | 738 | -3 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 617 | 612 | 372 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2665 | 2644 | 34 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1655 | 1641 | ||||||
16 | B2 | 782 | 776 | -260 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 691 | 685 | -100 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 458 | 455 | -145 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2673 | 2652 | 42 | E | 2610 | |||
20 | E | 1914 | 1898 | 98 | E | 1800 | |||
21 | E | 1516 | 1503 | -131 | E | 1634 | |||
22 | E | 1082 | 1073 | -336 | E | 1409 | |||
23 | E | 922 | 915 | -121 | E | 1036 | |||
24 | E | 894 | 887 | -5 | E | 892 | |||
25 | E | 774 | 768 | 58 | E | 710 | |||
26 | E | 605 | 600 | -18 | E | 618 | |||
27 | E | 562 | 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.