Determine point group





Number of atoms 40
Sum formula C20 H20
Molecular weight 260.16









Rotational Analysis
Rotational Constant A (GHz) 0.6765
Rotational Constant B (GHz) 0.5561
Rotational Constant C (GHz) 0.4231
Ray's asymmetry parameter 0.0497
Classification : Asymmetric top




Symmetry adapted cartesian coordinates
Atom Number Atomic Symbol Atomic Number x-Coordinate (Angstrom) y-Coordinate (Angstrom) z-Coordinate (Angstrom)
1 C 6 0.000000 -0.776833 0.787674
2 C 6 0.000000 0.776833 0.787674
3 C 6 0.000000 0.776833 -0.787674
4 C 6 0.000000 -0.776833 -0.787674
5 C 6 1.406149 -1.277928 1.148260
6 C 6 1.406149 1.277928 1.148260
7 C 6 1.406149 1.277928 -1.148260
8 C 6 1.406149 -1.277928 -1.148260
9 C 6 -1.406149 -1.277928 1.148260
10 C 6 -1.406149 1.277928 1.148260
11 C 6 -1.406149 1.277928 -1.148260
12 C 6 -1.406149 -1.277928 -1.148260
13 C 6 -1.768334 2.247798 0.000000
14 C 6 1.768334 2.247798 0.000000
15 C 6 -1.768334 -2.247798 0.000000
16 C 6 1.768334 -2.247798 0.000000
17 H 1 -2.825488 2.532426 0.000000
18 H 1 2.825488 2.532426 0.000000
19 H 1 -2.825488 -2.532426 0.000000
20 H 1 2.825488 -2.532426 0.000000
21 H 1 -1.169485 3.162622 0.000000
22 H 1 1.169485 3.162622 0.000000
23 H 1 -1.169485 -3.162622 0.000000
24 H 1 1.169485 -3.162622 0.000000
25 C 6 2.231222 0.000000 -0.797312
26 C 6 -2.231222 0.000000 -0.797312
27 C 6 2.231222 0.000000 0.797312
28 C 6 -2.231222 0.000000 0.797312
29 H 1 3.239787 0.000000 -1.215692
30 H 1 -3.239787 0.000000 -1.215692
31 H 1 3.239787 0.000000 1.215692
32 H 1 -3.239787 0.000000 1.215692
33 H 1 1.546986 -1.650606 2.164883
34 H 1 1.546986 1.650606 2.164883
35 H 1 1.546986 1.650606 -2.164883
36 H 1 1.546986 -1.650606 -2.164883
37 H 1 -1.546986 -1.650606 2.164883
38 H 1 -1.546986 1.650606 2.164883
39 H 1 -1.546986 1.650606 -2.164883
40 H 1 -1.546986 -1.650606 -2.164883









Determined point group D2h
Subgroups
(Number of different orientations)
Cs (3) , Ci , C2 (3) , D2 , C2v (3) , C2h (3)



3N representation
group E C2 (z) C2 (y) C2 (x) i (xy) (xz) (yz) -
D2h 120 0 0 0 0 12 8 4 Submit
Cs 120 - - - - 12 - - Submit
Cs 120 - - - - - 8 - Submit
Cs 120 - - - - - - 4 Submit
Ci 120 - - - 0 - - - Submit
C2 120 0 - - - - - - Submit
C2 120 - 0 - - - - - Submit
C2 120 - - 0 - - - - Submit
D2 120 0 0 0 - - - - Submit
C2v 120 0 - - - - 8 4 Submit
C2v 120 - 0 - - 12 - 4 Submit
C2v 120 - - 0 - 12 8 - Submit
C2h 120 0 - - 0 12 - - Submit
C2h 120 - 0 - 0 - 8 - Submit
C2h 120 - - 0 0 - - 4 Submit









Determine point group from cartesian coordinates Character tables for chemically important point groups Determine point group from internal coordinates

Last update Mai, 23rd 2018 by A. Gelessus, Impressum, Datenschutzerklärung/DataPrivacyStatement