Determine point group





Number of atoms 24
Sum formula C14 H10
Molecular weight 178.08









Rotational Analysis
Rotational Constant A (GHz) 2.1510
Rotational Constant B (GHz) 0.4524
Rotational Constant C (GHz) 0.3738
Ray's asymmetry parameter -0.9115
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 -1.401700 0.000000 0.000000
2 C 6 1.401700 0.000000 0.000000
3 H 1 -2.487500 0.000000 0.000000
4 H 1 2.487500 0.000000 0.000000
5 C 6 -0.721551 1.221736 0.000000
6 C 6 -0.721551 -1.221736 0.000000
7 C 6 0.721551 1.221736 0.000000
8 C 6 0.721551 -1.221736 0.000000
9 C 6 -1.404936 2.476509 0.000000
10 C 6 1.404936 2.476509 0.000000
11 C 6 -1.404936 -2.476509 0.000000
12 C 6 1.404936 -2.476509 0.000000
13 C 6 -0.712321 3.654592 0.000000
14 C 6 0.712321 3.654592 0.000000
15 C 6 -0.712321 -3.654592 0.000000
16 C 6 0.712321 -3.654592 0.000000
17 H 1 -2.490036 2.475448 0.000000
18 H 1 2.490036 2.475448 0.000000
19 H 1 -2.490036 -2.475448 0.000000
20 H 1 2.490036 -2.475448 0.000000
21 H 1 -1.244262 4.599329 0.000000
22 H 1 1.244262 4.599329 0.000000
23 H 1 -1.244262 -4.599329 0.000000
24 H 1 1.244262 -4.599329 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 72 0 0 -4 0 24 4 0 Submit
Cs 72 - - - - 24 - - Submit
Cs 72 - - - - - 4 - Submit
Cs 72 - - - - - - 0 Submit
Ci 72 - - - 0 - - - Submit
C2 72 0 - - - - - - Submit
C2 72 - 0 - - - - - Submit
C2 72 - - -4 - - - - Submit
D2 72 0 0 -4 - - - - Submit
C2v 72 0 - - - - 4 0 Submit
C2v 72 - 0 - - 24 - 0 Submit
C2v 72 - - -4 - 24 4 - Submit
C2h 72 0 - - 0 24 - - Submit
C2h 72 - 0 - 0 - 4 - Submit
C2h 72 - - -4 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