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 1.399062 -0.209091 1.647600
3 C 6 0.518453 -1.316169 1.647600
4 C 6 -0.880609 -1.107077 1.647600
5 C 6 -1.399062 0.209091 1.647600
6 C 6 -0.518453 1.316169 1.647600
7 C 6 0.880609 1.107077 1.647600
8 H 1 2.470562 -0.369228 1.647600
9 H 1 0.915520 -2.324183 1.647600
10 H 1 -1.555042 -1.954955 1.647600
11 H 1 -2.470562 0.369228 1.647600
12 H 1 -0.915520 2.324183 1.647600
13 H 1 1.555042 1.954955 1.647600
14 C 6 1.399062 0.209091 -1.647600
15 C 6 0.518453 1.316169 -1.647600
16 C 6 -0.880609 1.107077 -1.647600
17 C 6 -1.399062 -0.209091 -1.647600
18 C 6 -0.518453 -1.316169 -1.647600
19 C 6 0.880609 -1.107077 -1.647600
20 H 1 2.470562 0.369228 -1.647600
21 H 1 0.915520 2.324183 -1.647600
22 H 1 -1.555042 1.954955 -1.647600
23 H 1 -2.470562 -0.369228 -1.647600
24 H 1 -0.915520 -2.324183 -1.647600
25 H 1 1.555042 -1.954955 -1.647600









Determined point group D6
Subgroups
(Number of different orientations)
C2 (3) , C3 , C6 , D2 , D3 (2)



3N representation
group E 2C6 (z) 2C3 (z) C2 (z) 3C'2 3C''2 -
D6 75 2 0 -1 -1 -1 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









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