Determine point group





Number of atoms 18
Sum formula C10 H8
Molecular weight 128.06








Rotational Analysis
Rotational Constant A (GHz) 4.6571
Rotational Constant B (GHz) 0.8194
Rotational Constant C (GHz) 0.6968
Ray's asymmetry parameter -0.9381
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 -0.725850 0.000000 0.000000
2 C 6 0.725850 0.000000 0.000000
3 C 6 -1.562800 -1.122405 0.000000
4 C 6 -1.562800 1.122405 0.000000
5 C 6 1.562800 -1.122405 0.000000
6 C 6 1.562800 1.122405 0.000000
7 C 6 -2.964427 -0.678968 0.000000
8 C 6 -2.964427 0.678968 0.000000
9 C 6 2.964427 -0.678968 0.000000
10 C 6 2.964427 0.678968 0.000000
11 H 1 -1.242494 -2.155489 0.000000
12 H 1 -1.242494 2.155489 0.000000
13 H 1 1.242494 -2.155489 0.000000
14 H 1 1.242494 2.155489 0.000000
15 H 1 -3.821970 -1.335653 0.000000
16 H 1 -3.821970 1.335653 0.000000
17 H 1 3.821970 -1.335653 0.000000
18 H 1 3.821970 1.335653 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 54 0 0 -2 0 18 2 0 Submit
Cs 54 - - - - 18 - - Submit
Cs 54 - - - - - 2 - Submit
Cs 54 - - - - - - 0 Submit
Ci 54 - - - 0 - - - Submit
C2 54 0 - - - - - - Submit
C2 54 - 0 - - - - - Submit
C2 54 - - -2 - - - - Submit
D2 54 0 0 -2 - - - - Submit
C2v 54 0 - - - - 2 0 Submit
C2v 54 - 0 - - 18 - 0 Submit
C2v 54 - - -2 - 18 2 - Submit
C2h 54 0 - - 0 18 - - Submit
C2h 54 - 0 - 0 - 2 - Submit
C2h 54 - - -2 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