Determine point group





Number of atoms 18
Sum formula C10 H8
Molecular weight 128.06









Rotational Analysis
Rotational Constant A (GHz) 3.1281
Rotational Constant B (GHz) 1.2339
Rotational Constant C (GHz) 0.8849
Ray's asymmetry parameter -0.6888
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 0.715650 0.000000 0.000000
2 C 6 -0.715650 0.000000 0.000000
3 C 6 1.400296 -1.243479 0.000000
4 C 6 1.400296 1.243479 0.000000
5 C 6 -1.400296 -1.243479 0.000000
6 C 6 -1.400296 1.243479 0.000000
7 C 6 0.707404 -2.429398 0.000000
8 C 6 0.707404 2.429398 0.000000
9 C 6 -0.707404 -2.429398 0.000000
10 C 6 -0.707404 2.429398 0.000000
11 H 1 2.485495 -1.241833 0.000000
12 H 1 2.485495 1.241833 0.000000
13 H 1 -2.485495 -1.241833 0.000000
14 H 1 -2.485495 1.241833 0.000000
15 H 1 1.242746 -3.372211 0.000000
16 H 1 1.242746 3.372211 0.000000
17 H 1 -1.242746 -3.372211 0.000000
18 H 1 -1.242746 3.372211 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