Determine point group





Number of atoms 30
Sum formula C18 H12
Molecular weight 228.09









Rotational Analysis
Rotational Constant A (GHz) 1.6389
Rotational Constant B (GHz) 0.2140
Rotational Constant C (GHz) 0.1893
Ray's asymmetry parameter -0.9659
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 0.725050 0.000000 0.000000
2 C 6 -0.725050 0.000000 0.000000
3 C 6 1.404478 -1.233681 0.000000
4 C 6 1.404478 1.233681 0.000000
5 C 6 -1.404478 -1.233681 0.000000
6 C 6 -1.404478 1.233681 0.000000
7 C 6 0.724858 -2.446435 0.000000
8 C 6 0.724858 2.446435 0.000000
9 C 6 -0.724858 -2.446435 0.000000
10 C 6 -0.724858 2.446435 0.000000
11 C 6 1.407194 -3.706443 0.000000
12 C 6 1.407194 3.706443 0.000000
13 C 6 -1.407194 -3.706443 0.000000
14 C 6 -1.407194 3.706443 0.000000
15 C 6 0.714632 -4.880960 0.000000
16 C 6 0.714632 4.880960 0.000000
17 C 6 -0.714632 -4.880960 0.000000
18 C 6 -0.714632 4.880960 0.000000
19 H 1 2.490178 -1.233984 0.000000
20 H 1 2.490178 1.233984 0.000000
21 H 1 -2.490178 -1.233984 0.000000
22 H 1 -2.490178 1.233984 0.000000
23 H 1 2.492194 -3.705837 0.000000
24 H 1 2.492194 3.705837 0.000000
25 H 1 -2.492194 -3.705837 0.000000
26 H 1 -2.492194 3.705837 0.000000
27 H 1 1.244922 -5.826625 0.000000
28 H 1 1.244922 5.826625 0.000000
29 H 1 -1.244922 -5.826625 0.000000
30 H 1 -1.244922 5.826625 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 90 0 0 -2 0 30 2 0 Submit
Cs 90 - - - - 30 - - Submit
Cs 90 - - - - - 2 - Submit
Cs 90 - - - - - - 0 Submit
Ci 90 - - - 0 - - - Submit
C2 90 0 - - - - - - Submit
C2 90 - 0 - - - - - Submit
C2 90 - - -2 - - - - Submit
D2 90 0 0 -2 - - - - Submit
C2v 90 0 - - - - 2 0 Submit
C2v 90 - 0 - - 30 - 0 Submit
C2v 90 - - -2 - 30 2 - Submit
C2h 90 0 - - 0 30 - - Submit
C2h 90 - 0 - 0 - 2 - Submit
C2h 90 - - -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