Determine point group





Number of atoms 12
Sum formula C6 O6
Molecular weight 167.97









Rotational Analysis
Rotational Constant A (GHz) 1.2661
Rotational Constant B (GHz) 1.0750
Rotational Constant C (GHz) 0.5814
Ray's asymmetry parameter 0.4418
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 -0.663900 0.000000 0.000000
2 C 6 0.663900 0.000000 0.000000
3 O 8 0.000000 2.196400 0.000000
4 O 8 0.000000 -2.196400 0.000000
5 C 6 -1.157312 1.406038 0.000000
6 C 6 -1.157312 -1.406038 0.000000
7 C 6 1.157312 1.406038 0.000000
8 C 6 1.157312 -1.406038 0.000000
9 O 8 -2.251408 1.858075 0.000000
10 O 8 -2.251408 -1.858075 0.000000
11 O 8 2.251408 1.858075 0.000000
12 O 8 2.251408 -1.858075 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 36 0 -2 -2 0 12 2 2 Submit
Cs 36 - - - - 12 - - Submit
Cs 36 - - - - - 2 - Submit
Cs 36 - - - - - - 2 Submit
Ci 36 - - - 0 - - - Submit
C2 36 0 - - - - - - Submit
C2 36 - -2 - - - - - Submit
C2 36 - - -2 - - - - Submit
D2 36 0 -2 -2 - - - - Submit
C2v 36 0 - - - - 2 2 Submit
C2v 36 - -2 - - 12 - 2 Submit
C2v 36 - - -2 - 12 2 - Submit
C2h 36 0 - - 0 12 - - Submit
C2h 36 - -2 - 0 - 2 - Submit
C2h 36 - - -2 0 - - 2 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