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 1.366399 -0.366125 1.647600
3 C 6 0.366125 -1.366399 1.647600
4 C 6 -1.000273 -1.000273 1.647600
5 C 6 -1.366399 0.366125 1.647600
6 C 6 -0.366125 1.366399 1.647600
7 C 6 1.000273 1.000273 1.647600
8 H 1 2.412883 -0.646530 1.647600
9 H 1 0.646530 -2.412883 1.647600
10 H 1 -1.766353 -1.766353 1.647600
11 H 1 -2.412883 0.646530 1.647600
12 H 1 -0.646530 2.412883 1.647600
13 H 1 1.766353 1.766353 1.647600
14 C 6 1.366399 0.366125 -1.647600
15 C 6 0.366125 1.366399 -1.647600
16 C 6 -1.000273 1.000273 -1.647600
17 C 6 -1.366399 -0.366125 -1.647600
18 C 6 -0.366125 -1.366399 -1.647600
19 C 6 1.000273 -1.000273 -1.647600
20 H 1 2.412883 0.646530 -1.647600
21 H 1 0.646530 2.412883 -1.647600
22 H 1 -1.766353 1.766353 -1.647600
23 H 1 -2.412883 -0.646530 -1.647600
24 H 1 -0.646530 -2.412883 -1.647600
25 H 1 1.766353 -1.766353 -1.647600









Determined point group D6d
Subgroups
(Number of different orientations)
Cs , C2 (2) , C3 , C6 , D2 , D3 , D6 , C2v , C3v , C6v , D2d , S4 , S12



3N representation
group E 2S12 2C6 2S4 2C3 2(S12)5 C2 6C'2 6d -
D6d 75 0.7321 2 -1 0 -2.7321 -1 -1 5 Submit
Cs 75 - - - - - - - 5 Submit
C2 75 - - - - - -1 - - Submit
C2 75 - - - - - - -1 - Submit
C3 75 - - - 0 - - - - Submit
C6 75 - 2 - 0 - -1 - - Submit
D2 75 - - - - - -1 -1 - Submit
D3 75 - - - 0 - - -1 - Submit
D6 75 - 2 - 0 - -1 -1 - Submit
C2v 75 - - - - - -1 - 5 Submit
C3v 75 - - - 0 - - - 5 Submit
C6v 75 - 2 - 0 - -1 - 5 Submit
D2d 75 - - -1 - - -1 -1 5 Submit
S4 75 - - -1 - - -1 - - Submit
S12 75 0.7321 2 -1 0 -2.7321 -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