Determine point group





Number of atoms 16
Sum formula C8 H8
Molecular weight 104.06









Rotational Analysis
Rotational Constant A (GHz) 2.6969
Rotational Constant B (GHz) 2.6969
Rotational Constant C (GHz) 1.5141
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 1.579464 0.633214 0.375350
2 C 6 0.633214 1.579464 0.375350
3 C 6 -0.633214 -1.579464 0.375350
4 C 6 -1.579464 -0.633214 0.375350
5 C 6 1.579464 -0.633214 -0.375350
6 C 6 0.633214 -1.579464 -0.375350
7 C 6 -1.579464 0.633214 -0.375350
8 C 6 -0.633214 1.579464 -0.375350
9 H 1 2.493873 0.837543 0.930352
10 H 1 0.837543 2.493873 0.930352
11 H 1 -0.837543 -2.493873 0.930352
12 H 1 -2.493873 -0.837543 0.930352
13 H 1 2.493873 -0.837543 -0.930352
14 H 1 0.837543 -2.493873 -0.930352
15 H 1 -2.493873 0.837543 -0.930352
16 H 1 -0.837543 2.493873 -0.930352









Determined point group D2d
Subgroups
(Number of different orientations)
Cs , C2 (2) , D2 , C2v , S4



3N representation
group E 2S4 C2 (z) 2C'2 2d -
D2d 48 0 0 0 0 Submit
Cs 48 - - - 0 Submit
C2 48 - 0 - - Submit
C2 48 - - 0 - Submit
D2 48 - 0 0 - Submit
C2v 48 - 0 - 0 Submit
S4 48 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