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 | 2757 | 2644 | 16 | A1 | 2628 | |||
2 | A1 | 2736 | 2624 | 14 | A1 | 2610 | |||
3 | A1 | 2004 | 1922 | 78 | A1 | 1844 | |||
4 | A1 | 1158 | 1111 | -15 | A1 | 1126 | |||
5 | A1 | 1005 | 964 | -21 | A1 | 985 | |||
6 | A1 | 814 | 780 | -19 | A1 | 799 | |||
7 | A1 | 717 | 688 | -14 | A1 | 702 | |||
8 | A2 | 1500 | 1438 | ||||||
9 | A2 | 853 | 818 | ||||||
10 | B1 | 1965 | 1885 | ||||||
11 | B1 | 1025 | 983 | ||||||
12 | B1 | 773 | 742 | 1 | B1 | 741 | B1 and B2 switched | ||
13 | B1 | 616 | 590 | 350 | B1 | 240 | B1 and B2 switched | ||
14 | B2 | 2718 | 2607 | -3 | B2 | 2610 | B1 and B2 switched | ||
15 | B2 | 1702 | 1632 | ||||||
16 | B2 | 797 | 764 | -272 | B2 | 1036 | B1 and B2 switched | ||
17 | B2 | 718 | 689 | -96 | B2 | 785 | B1 and B2 switched | ||
18 | B2 | 481 | 462 | -138 | B2 | 600 | B1 and B2 switched | ||
19 | E | 2729 | 2617 | 7 | E | 2610 | |||
20 | E | 1966 | 1885 | 85 | E | 1800 | |||
21 | E | 1568 | 1504 | -130 | E | 1634 | |||
22 | E | 1075 | 1030 | -379 | E | 1409 | |||
23 | E | 946 | 907 | -129 | E | 1036 | |||
24 | E | 894 | 857 | -35 | E | 892 | |||
25 | E | 801 | 768 | 58 | E | 710 | |||
26 | E | 638 | 612 | -6 | E | 618 | |||
27 | E | 580 | 556 |
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.