Determine point group





Number of atoms 36
Sum formula C18 H18
Molecular weight 234.14









Rotational Analysis
Rotational Constant A (GHz) 0.3346
Rotational Constant B (GHz) 0.3346
Rotational Constant C (GHz) 0.1673
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 H 1 1.897700 0.000000 0.000000
2 H 1 0.948850 -1.643456 0.000000
3 H 1 -0.948850 -1.643456 0.000000
4 H 1 -1.897700 0.000000 0.000000
5 H 1 -0.948850 1.643456 0.000000
6 H 1 0.948850 1.643456 0.000000
7 C 6 2.980200 0.000000 0.000000
8 C 6 1.490100 -2.580929 0.000000
9 C 6 -1.490100 -2.580929 0.000000
10 C 6 -2.980200 0.000000 0.000000
11 C 6 -1.490100 2.580929 0.000000
12 C 6 1.490100 2.580929 0.000000
13 C 6 3.582758 -1.255048 0.000000
14 C 6 0.704475 -3.730283 0.000000
15 C 6 -2.878282 -2.475235 0.000000
16 C 6 -3.582758 1.255048 0.000000
17 C 6 -0.704475 3.730283 0.000000
18 C 6 2.878282 2.475235 0.000000
19 C 6 3.582758 1.255048 0.000000
20 C 6 2.878282 -2.475235 0.000000
21 C 6 -0.704475 -3.730283 0.000000
22 C 6 -3.582758 -1.255048 0.000000
23 C 6 -2.878282 2.475235 0.000000
24 C 6 0.704475 3.730283 0.000000
25 H 1 4.668764 -1.303793 0.000000
26 H 1 1.205264 -4.695165 0.000000
27 H 1 -3.463500 -3.391372 0.000000
28 H 1 -4.668764 1.303793 0.000000
29 H 1 -1.205264 4.695165 0.000000
30 H 1 3.463500 3.391372 0.000000
31 H 1 4.668764 1.303793 0.000000
32 H 1 3.463500 -3.391372 0.000000
33 H 1 -1.205264 -4.695165 0.000000
34 H 1 -4.668764 -1.303793 0.000000
35 H 1 -3.463500 3.391372 0.000000
36 H 1 1.205264 4.695165 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 108 0 0 0 -4 0 0 0 0 36 0 4 Submit
Cs 108 - - - - - - - - 36 - - Submit
Cs 108 - - - - - - - - - 0 - Submit
Cs 108 - - - - - - - - - - 4 Submit
Ci 108 - - - - - 0 - - - - - Submit
C2 108 - - 0 - - - - - - - - Submit
C2 108 - - - -4 - - - - - - - Submit
C2 108 - - - - 0 - - - - - - Submit
C3 108 - 0 - - - - - - - - - Submit
C6 108 0 0 0 - - - - - - - - Submit
D2 108 - - 0 -4 0 - - - - - - Submit
D3 108 - 0 - -4 - - - - - - - Submit
D3 108 - 0 - - 0 - - - - - - Submit
D6 108 0 0 0 -4 0 - - - - - - Submit
C2v 108 - - 0 - - - - - - 0 4 Submit
C2v 108 - - - -4 - - - - 36 - 4 Submit
C2v 108 - - - - 0 - - - 36 0 - Submit
C3v 108 - 0 - - - - - - - 0 - Submit
C3v 108 - 0 - - - - - - - - 4 Submit
C6v 108 0 0 0 - - - - - - 0 4 Submit
C2h 108 - - 0 - - 0 - - 36 - - Submit
C2h 108 - - - -4 - 0 - - - 0 - Submit
C2h 108 - - - - 0 0 - - - - 4 Submit
C3h 108 - 0 - - - - 0 - 36 - - Submit
C6h 108 0 0 0 - - 0 0 0 36 - - Submit
D2h 108 - - 0 -4 0 0 - - 36 0 4 Submit
D3h 108 - 0 - -4 - - 0 - 36 - 4 Submit
D3h 108 - 0 - - 0 - 0 - 36 0 - Submit
D3d 108 - 0 - -4 - 0 - 0 - 0 - Submit
D3d 108 - 0 - - 0 0 - 0 - - 4 Submit
S6 108 - 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