Determine point group





Number of atoms 20
Sum formula C8 H12
Molecular weight 108.09









Rotational Analysis
Rotational Constant A (GHz) 3.5286
Rotational Constant B (GHz) 2.3597
Rotational Constant C (GHz) 2.3001
Ray's asymmetry parameter -0.9030
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 0.796000 0.000000 -1.039700
2 C 6 0.796000 0.000000 1.039700
3 C 6 -0.796000 0.000000 -1.039700
4 C 6 -0.796000 0.000000 1.039700
5 C 6 1.309773 -1.045369 0.000000
6 C 6 1.309773 1.045369 0.000000
7 C 6 -1.309773 -1.045369 0.000000
8 C 6 -1.309773 1.045369 0.000000
9 H 1 1.207723 0.000000 -2.050461
10 H 1 1.207723 0.000000 2.050461
11 H 1 -1.207723 0.000000 -2.050461
12 H 1 -1.207723 0.000000 2.050461
13 H 1 0.926605 -2.062916 0.000000
14 H 1 -0.926605 -2.062916 0.000000
15 H 1 0.926605 2.062916 0.000000
16 H 1 -0.926605 2.062916 0.000000
17 H 1 2.400803 -1.088949 0.000000
18 H 1 -2.400803 -1.088949 0.000000
19 H 1 2.400803 1.088949 0.000000
20 H 1 -2.400803 1.088949 0.000000









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 60 0 0 0 0 12 8 0 Submit
Cs 60 - - - - 12 - - Submit
Cs 60 - - - - - 8 - Submit
Cs 60 - - - - - - 0 Submit
Ci 60 - - - 0 - - - Submit
C2 60 0 - - - - - - Submit
C2 60 - 0 - - - - - Submit
C2 60 - - 0 - - - - Submit
D2 60 0 0 0 - - - - Submit
C2v 60 0 - - - - 8 0 Submit
C2v 60 - 0 - - 12 - 0 Submit
C2v 60 - - 0 - 12 8 - Submit
C2h 60 0 - - 0 12 - - Submit
C2h 60 - 0 - 0 - 8 - Submit
C2h 60 - - 0 0 - - 0 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