Determine point group





Number of atoms 26
Sum formula C16 H10
Molecular weight 202.08









Rotational Analysis
Rotational Constant A (GHz) 1.0128
Rotational Constant B (GHz) 0.5566
Rotational Constant C (GHz) 0.3592
Ray's asymmetry parameter -0.3960
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 -0.712550 0.000000 0.000000
2 C 6 0.712550 0.000000 0.000000
3 C 6 -1.427129 -1.234501 0.000000
4 C 6 1.427129 -1.234501 0.000000
5 C 6 -1.427129 1.234501 0.000000
6 C 6 1.427129 1.234501 0.000000
7 C 6 -0.679188 -2.460691 0.000000
8 C 6 0.679188 -2.460691 0.000000
9 C 6 -0.679188 2.460691 0.000000
10 C 6 0.679188 2.460691 0.000000
11 C 6 -2.828891 -1.208638 0.000000
12 C 6 2.828891 -1.208638 0.000000
13 C 6 -2.828891 1.208638 0.000000
14 C 6 2.828891 1.208638 0.000000
15 C 6 -3.518050 0.000000 0.000000
16 C 6 3.518050 0.000000 0.000000
17 H 1 -1.227027 -3.397342 0.000000
18 H 1 1.227027 -3.397342 0.000000
19 H 1 -1.227027 3.397342 0.000000
20 H 1 1.227027 3.397342 0.000000
21 H 1 -3.375092 -2.146014 0.000000
22 H 1 3.375092 -2.146014 0.000000
23 H 1 -3.375092 2.146014 0.000000
24 H 1 3.375092 2.146014 0.000000
25 H 1 -4.602250 0.000000 0.000000
26 H 1 4.602250 0.000000 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 78 0 0 -6 0 26 6 0 Submit
Cs 78 - - - - 26 - - Submit
Cs 78 - - - - - 6 - Submit
Cs 78 - - - - - - 0 Submit
Ci 78 - - - 0 - - - Submit
C2 78 0 - - - - - - Submit
C2 78 - 0 - - - - - Submit
C2 78 - - -6 - - - - Submit
D2 78 0 0 -6 - - - - Submit
C2v 78 0 - - - - 6 0 Submit
C2v 78 - 0 - - 26 - 0 Submit
C2v 78 - - -6 - 26 6 - Submit
C2h 78 0 - - 0 26 - - Submit
C2h 78 - 0 - 0 - 6 - Submit
C2h 78 - - -6 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