Determine point group





Number of atoms 25
Sum formula C12 CrH12
Molecular weight 208.03









Rotational Analysis
Rotational Constant A (GHz) 1.3898
Rotational Constant B (GHz) 0.8346
Rotational Constant C (GHz) 0.8346
Ray's asymmetry parameter -1.0000
Classification : Symmetric top (prolate)




Symmetry adapted cartesian coordinates
Atom Number Atomic Symbol Atomic Number x-Coordinate (Angstrom) y-Coordinate (Angstrom) z-Coordinate (Angstrom)
1 Cr 24 0.000000 0.000000 0.000000
2 C 6 1.414600 0.000000 1.647600
3 C 6 0.707300 -1.225080 1.647600
4 C 6 -0.707300 -1.225080 1.647600
5 C 6 -1.414600 0.000000 1.647600
6 C 6 -0.707300 1.225080 1.647600
7 C 6 0.707300 1.225080 1.647600
8 H 1 2.498000 0.000000 1.647600
9 H 1 1.249000 -2.163331 1.647600
10 H 1 -1.249000 -2.163331 1.647600
11 H 1 -2.498000 0.000000 1.647600
12 H 1 -1.249000 2.163331 1.647600
13 H 1 1.249000 2.163331 1.647600
14 C 6 1.414600 0.000000 -1.647600
15 C 6 0.707300 1.225080 -1.647600
16 C 6 -0.707300 1.225080 -1.647600
17 C 6 -1.414600 0.000000 -1.647600
18 C 6 -0.707300 -1.225080 -1.647600
19 C 6 0.707300 -1.225080 -1.647600
20 H 1 2.498000 0.000000 -1.647600
21 H 1 1.249000 2.163331 -1.647600
22 H 1 -1.249000 2.163331 -1.647600
23 H 1 -2.498000 0.000000 -1.647600
24 H 1 -1.249000 -2.163331 -1.647600
25 H 1 1.249000 -2.163331 -1.647600









Determined point group D6h
Subgroups
(Number of different orientations)
Cs (3) , Ci , C2 (3) , C3 , C6 , D2 , D3 (2) , D6 , C2v (3) , C3v (2) , C6v , C2h (3) , C3h , C6h , D2h , D3h (2) , D3d (2) , S6



3N representation
group E 2C6 (z) 2C3 C2 3C'2 3C''2 i 2S3 2S6 h (xy) 3d 3v -
D6h 75 2 0 -1 -1 -1 -3 -2 0 1 1 9 Submit
Cs 75 - - - - - - - - 1 - - Submit
Cs 75 - - - - - - - - - 1 - Submit
Cs 75 - - - - - - - - - - 9 Submit
Ci 75 - - - - - -3 - - - - - Submit
C2 75 - - -1 - - - - - - - - Submit
C2 75 - - - -1 - - - - - - - Submit
C2 75 - - - - -1 - - - - - - Submit
C3 75 - 0 - - - - - - - - - Submit
C6 75 2 0 -1 - - - - - - - - Submit
D2 75 - - -1 -1 -1 - - - - - - Submit
D3 75 - 0 - -1 - - - - - - - Submit
D3 75 - 0 - - -1 - - - - - - Submit
D6 75 2 0 -1 -1 -1 - - - - - - Submit
C2v 75 - - -1 - - - - - - 1 9 Submit
C2v 75 - - - -1 - - - - 1 - 9 Submit
C2v 75 - - - - -1 - - - 1 1 - Submit
C3v 75 - 0 - - - - - - - 1 - Submit
C3v 75 - 0 - - - - - - - - 9 Submit
C6v 75 2 0 -1 - - - - - - 1 9 Submit
C2h 75 - - -1 - - -3 - - 1 - - Submit
C2h 75 - - - -1 - -3 - - - 1 - Submit
C2h 75 - - - - -1 -3 - - - - 9 Submit
C3h 75 - 0 - - - - -2 - 1 - - Submit
C6h 75 2 0 -1 - - -3 -2 0 1 - - Submit
D2h 75 - - -1 -1 -1 -3 - - 1 1 9 Submit
D3h 75 - 0 - -1 - - -2 - 1 - 9 Submit
D3h 75 - 0 - - -1 - -2 - 1 1 - Submit
D3d 75 - 0 - -1 - -3 - 0 - 1 - Submit
D3d 75 - 0 - - -1 -3 - 0 - - 9 Submit
S6 75 - 0 - - - -3 - 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