Determine point group





Number of atoms 24
Sum formula C16 S8
Molecular weight 447.78









Rotational Analysis
Rotational Constant A (GHz) 0.1699
Rotational Constant B (GHz) 0.1699
Rotational Constant C (GHz) 0.0849
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 1.859400 0.000000 0.000000
2 C 6 1.314794 -1.314794 0.000000
3 C 6 0.000000 -1.859400 0.000000
4 C 6 -1.314794 -1.314794 0.000000
5 C 6 -1.859400 0.000000 0.000000
6 C 6 -1.314794 1.314794 0.000000
7 C 6 0.000000 1.859400 0.000000
8 C 6 1.314794 1.314794 0.000000
9 C 6 3.237600 0.000000 0.000000
10 C 6 2.289329 -2.289329 0.000000
11 C 6 0.000000 -3.237600 0.000000
12 C 6 -2.289329 -2.289329 0.000000
13 C 6 -3.237600 0.000000 0.000000
14 C 6 -2.289329 2.289329 0.000000
15 C 6 0.000000 3.237600 0.000000
16 C 6 2.289329 2.289329 0.000000
17 S 16 3.923347 -1.625103 0.000000
18 S 16 1.625103 -3.923347 0.000000
19 S 16 -1.625103 -3.923347 0.000000
20 S 16 -3.923347 -1.625103 0.000000
21 S 16 -3.923347 1.625103 0.000000
22 S 16 -1.625103 3.923347 0.000000
23 S 16 1.625103 3.923347 0.000000
24 S 16 3.923347 1.625103 0.000000









Determined point group D8h
Subgroups
(Number of different orientations)
Cs (3) , Ci , C2 (3) , C4 , C8 , D2 (2) , D4 (2) , D8 , C2v (4) , C4v (2) , C8v , C2h (3) , C4h , C8h , D2h (2) , D4h (2) , D2d (2) , D4d (2) , S4 , S8



3N representation
group E 2C8 2(C8)3 2C4 C2 (z) 4C2' 4C2'' i 2(S8)3 2S8 2S4 h 4v 4d -
D8h 72 0.0000 -0.0000 0 0 -4 -2 0 -0.0000 0.0000 0 24 4 2 Submit
Cs 72 - - - - - - - - - - 24 - - Submit
Cs 72 - - - - - - - - - - - 4 - Submit
Cs 72 - - - - - - - - - - - - 2 Submit
Ci 72 - - - - - - 0 - - - - - - Submit
C2 72 - - - 0 - - - - - - - - - Submit
C2 72 - - - - -4 - - - - - - - - Submit
C2 72 - - - - - -2 - - - - - - - Submit
C4 72 - - 0 0 - - - - - - - - - Submit
C8 72 0.0000 -0.0000 0 0 - - - - - - - - - Submit
D2 72 - - - 0 -4 - - - - - - - - Submit
D2 72 - - - 0 - -2 - - - - - - - Submit
D4 72 - - 0 0 -4 - - - - - - - - Submit
D4 72 - - 0 0 - -2 - - - - - - - Submit
D8 72 0.0000 -0.0000 0 0 -4 -2 - - - - - - - Submit
C2v 72 - - - 0 - - - - - - - 4 - Submit
C2v 72 - - - 0 - - - - - - - - 2 Submit
C2v 72 - - - - -4 - - - - - 24 4 - Submit
C2v 72 - - - - - -2 - - - - 24 - 2 Submit
C4v 72 - - 0 0 - - - - - - - 4 - Submit
C4v 72 - - 0 0 - - - - - - - - 2 Submit
C8v 72 0.0000 -0.0000 0 0 - - - - - - - 4 2 Submit
C2h 72 - - - 0 - - 0 - - - 24 - - Submit
C2h 72 - - - - -4 - 0 - - - - 4 - Submit
C2h 72 - - - - - -2 0 - - - - - 2 Submit
C4h 72 - - 0 0 - - 0 - - 0 24 - - Submit
C8h - - - - - - - - - - - - - - Submit
D2h 72 - - - 0 -4 - 0 - - - 24 4 - Submit
D2h 72 - - - 0 - -2 0 - - - 24 - 2 Submit
D4h 72 - - 0 0 -4 - 0 - - 0 24 4 - Submit
D4h 72 - - 0 0 - -2 0 - - 0 24 - 2 Submit
D2d 72 - - - 0 -4 - - - - 0 - 4 - Submit
D2d 72 - - - 0 - -2 - - - 0 - - 2 Submit
D4d 72 - - 0 0 -4 - - -0.0000 0.0000 - - - 2 Submit
D4d 72 - - 0 0 - -2 - -0.0000 0.0000 - - 4 - Submit
S4 72 - - - 0 - - - - - 0 - - - Submit
S8 72 - - 0 0 - - - -0.0000 0.0000 - - - - 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