Determine point group





Number of atoms 20
Sum formula C9 Fe2 O9
Molecular weight 363.82









Rotational Analysis
Rotational Constant A (GHz) 0.4094
Rotational Constant B (GHz) 0.2665
Rotational Constant C (GHz) 0.2665
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 C 6 1.552200 0.000000 0.000000
2 Fe 26 0.000000 0.000000 1.261900
3 Fe 26 0.000000 0.000000 -1.261900
4 C 6 -0.776100 -1.344245 0.000000
5 C 6 -0.776100 1.344245 0.000000
6 O 8 2.715600 0.000000 0.000000
7 O 8 -1.357800 -2.351779 0.000000
8 O 8 -1.357800 2.351779 0.000000
9 C 6 -1.575646 0.000000 2.189471
10 O 8 -2.531901 0.000000 2.806773
11 C 6 0.787823 -1.364549 2.189471
12 O 8 1.265951 -2.192691 2.806773
13 C 6 0.787823 1.364549 2.189471
14 O 8 1.265951 2.192691 2.806773
15 C 6 -1.575646 0.000000 -2.189471
16 O 8 -2.531901 0.000000 -2.806773
17 C 6 0.787823 1.364549 -2.189471
18 O 8 1.265951 2.192691 -2.806773
19 C 6 0.787823 -1.364549 -2.189471
20 O 8 1.265951 -2.192691 -2.806773









Determined point group D3h
Subgroups
(Number of different orientations)
Cs (2) , C2 , C3 , D3 , C2v , C3v , C3h



3N representation
group E 2C3 (z) 3C'2 h (xy) 2S3 3v -
D3h 60 0 -2 6 0 8 Submit
Cs 60 - - 6 - - Submit
Cs 60 - - - - 8 Submit
C2 60 - -2 - - - Submit
C3 60 0 - - - - Submit
D3 60 0 -2 - - - Submit
C2v 60 - -2 6 - 8 Submit
C3v 60 0 - - - 8 Submit
C3h 60 0 - 6 0 - Submit









Determine point group from cartesian coordinates Character tables for chemically important point groups Determine point group from internal coordinates