Determine point group





Number of atoms 12
Sum formula C6 H6
Molecular weight 78.05









Rotational Analysis
Rotational Constant A (GHz) 5.7087
Rotational Constant B (GHz) 5.7087
Rotational Constant C (GHz) 2.8544
Ray's asymmetry parameter 1.0000
Classification : Symmetric top (oblate)




Symmetry adapted cartesian coordinates
Atom Number Atomic Symbol Atomic Number x-Coordinate (Angstrom) y-Coordinate (Angstrom) z-Coordinate (Angstrom)
1 C 6 1.394000 0.000000 0.000000
2 C 6 0.697000 -1.207239 0.000000
3 C 6 -0.697000 -1.207239 0.000000
4 C 6 -1.394000 0.000000 0.000000
5 C 6 -0.697000 1.207239 0.000000
6 C 6 0.697000 1.207239 0.000000
7 H 1 2.478400 0.000000 0.000000
8 H 1 1.239200 -2.146357 0.000000
9 H 1 -1.239200 -2.146357 0.000000
10 H 1 -2.478400 0.000000 0.000000
11 H 1 -1.239200 2.146357 0.000000
12 H 1 1.239200 2.146357 0.000000









Determined point group D6h
Subgroups
(Number of different orientations)
Cs (3) , Ci , C2 (3) , C3 , C6 , D2 , D3 (2) , D6 , C2v (3) , C3v (2) , C6v , C2h (3) , C3h , C6h , D2h , D3h (2) , D3d (2) , S6



3N representation
group E 2C6 (z) 2C3 C2 3C'2 3C''2 i 2S3 2S6 h (xy) 3d 3v -
D6h 36 0 0 0 -4 0 0 0 0 12 0 4 Submit
Cs 36 - - - - - - - - 12 - - Submit
Cs 36 - - - - - - - - - 0 - Submit
Cs 36 - - - - - - - - - - 4 Submit
Ci 36 - - - - - 0 - - - - - Submit
C2 36 - - 0 - - - - - - - - Submit
C2 36 - - - -4 - - - - - - - Submit
C2 36 - - - - 0 - - - - - - Submit
C3 36 - 0 - - - - - - - - - Submit
C6 36 0 0 0 - - - - - - - - Submit
D2 36 - - 0 -4 0 - - - - - - Submit
D3 36 - 0 - -4 - - - - - - - Submit
D3 36 - 0 - - 0 - - - - - - Submit
D6 36 0 0 0 -4 0 - - - - - - Submit
C2v 36 - - 0 - - - - - - 0 4 Submit
C2v 36 - - - -4 - - - - 12 - 4 Submit
C2v 36 - - - - 0 - - - 12 0 - Submit
C3v 36 - 0 - - - - - - - 0 - Submit
C3v 36 - 0 - - - - - - - - 4 Submit
C6v 36 0 0 0 - - - - - - 0 4 Submit
C2h 36 - - 0 - - 0 - - 12 - - Submit
C2h 36 - - - -4 - 0 - - - 0 - Submit
C2h 36 - - - - 0 0 - - - - 4 Submit
C3h 36 - 0 - - - - 0 - 12 - - Submit
C6h 36 0 0 0 - - 0 0 0 12 - - Submit
D2h 36 - - 0 -4 0 0 - - 12 0 4 Submit
D3h 36 - 0 - -4 - - 0 - 12 - 4 Submit
D3h 36 - 0 - - 0 - 0 - 12 0 - Submit
D3d 36 - 0 - -4 - 0 - 0 - 0 - Submit
D3d 36 - 0 - - 0 0 - 0 - - 4 Submit
S6 36 - 0 - - - 0 - 0 - - - Submit









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