Determine point group





Number of atoms 84
Sum formula C60 Br24
Molecular weight 2614.04









Rotational Analysis
Rotational Constant A (GHz) 0.0116
Rotational Constant B (GHz) 0.0116
Rotational Constant C (GHz) 0.0116
Classification : Spherical top




Symmetry adapted cartesian coordinates
Atom Number Atomic Symbol Atomic Number x-Coordinate (Angstrom) y-Coordinate (Angstrom) z-Coordinate (Angstrom)
1 C 6 2.281654 0.726635 2.585860
2 C 6 3.008290 1.175720 1.410140
3 C 6 3.457375 0.000000 0.683505
4 C 6 2.281654 -0.726635 2.585860
5 C 6 3.008290 -1.175720 1.410140
6 C 6 1.175720 1.410140 3.008290
7 C 6 0.000000 0.683505 3.457375
8 C 6 -1.175720 1.410140 3.008290
9 C 6 0.726635 2.585860 2.281654
10 C 6 -0.726635 2.585860 2.281654
11 C 6 2.585860 2.281654 0.726635
12 C 6 1.410140 3.008290 1.175720
13 C 6 0.683505 3.457375 0.000000
14 C 6 2.585860 2.281654 -0.726635
15 C 6 1.410140 3.008290 -1.175720
16 C 6 3.457375 0.000000 -0.683505
17 C 6 3.008290 1.175720 -1.410140
18 C 6 2.281654 0.726635 -2.585860
19 C 6 3.008290 -1.175720 -1.410140
20 C 6 2.281654 -0.726635 -2.585860
21 C 6 1.175720 -1.410140 3.008290
22 C 6 0.726635 -2.585860 2.281654
23 C 6 -0.726635 -2.585860 2.281654
24 C 6 0.000000 -0.683505 3.457375
25 C 6 -1.175720 -1.410140 3.008290
26 C 6 2.585860 -2.281654 0.726635
27 C 6 2.585860 -2.281654 -0.726635
28 C 6 1.410140 -3.008290 -1.175720
29 C 6 1.410140 -3.008290 1.175720
30 C 6 0.683505 -3.457375 0.000000
31 C 6 -2.281654 -0.726635 -2.585860
32 C 6 -2.281654 0.726635 -2.585860
33 C 6 -3.008290 1.175720 -1.410140
34 C 6 -3.008290 -1.175720 -1.410140
35 C 6 -3.457375 0.000000 -0.683505
36 C 6 -1.175720 -1.410140 -3.008290
37 C 6 -0.726635 -2.585860 -2.281654
38 C 6 0.726635 -2.585860 -2.281654
39 C 6 0.000000 -0.683505 -3.457375
40 C 6 1.175720 -1.410140 -3.008290
41 C 6 -1.175720 1.410140 -3.008290
42 C 6 0.000000 0.683505 -3.457375
43 C 6 1.175720 1.410140 -3.008290
44 C 6 -0.726635 2.585860 -2.281654
45 C 6 0.726635 2.585860 -2.281654
46 C 6 -2.585860 2.281654 -0.726635
47 C 6 -1.410140 3.008290 -1.175720
48 C 6 -0.683505 3.457375 0.000000
49 C 6 -2.585860 2.281654 0.726635
50 C 6 -1.410140 3.008290 1.175720
51 C 6 -2.585860 -2.281654 -0.726635
52 C 6 -2.585860 -2.281654 0.726635
53 C 6 -1.410140 -3.008290 1.175720
54 C 6 -1.410140 -3.008290 -1.175720
55 C 6 -0.683505 -3.457375 0.000000
56 C 6 -3.457375 0.000000 0.683505
57 C 6 -3.008290 1.175720 1.410140
58 C 6 -2.281654 0.726635 2.585860
59 C 6 -3.008290 -1.175720 1.410140
60 C 6 -2.281654 -0.726635 2.585860
61 Br 35 4.660587 1.821483 2.184657
62 Br 35 4.660587 -1.821483 2.184657
63 Br 35 1.821483 2.184657 4.660587
64 Br 35 -1.821483 2.184657 4.660587
65 Br 35 2.184657 4.660587 1.821483
66 Br 35 2.184657 4.660587 -1.821483
67 Br 35 4.660587 1.821483 -2.184657
68 Br 35 4.660587 -1.821483 -2.184657
69 Br 35 1.821483 -2.184657 4.660587
70 Br 35 -1.821483 -2.184657 4.660587
71 Br 35 2.184657 -4.660587 -1.821483
72 Br 35 2.184657 -4.660587 1.821483
73 Br 35 -4.660587 1.821483 -2.184657
74 Br 35 -4.660587 -1.821483 -2.184657
75 Br 35 -1.821483 -2.184657 -4.660587
76 Br 35 1.821483 -2.184657 -4.660587
77 Br 35 -1.821483 2.184657 -4.660587
78 Br 35 1.821483 2.184657 -4.660587
79 Br 35 -2.184657 4.660587 -1.821483
80 Br 35 -2.184657 4.660587 1.821483
81 Br 35 -2.184657 -4.660587 1.821483
82 Br 35 -2.184657 -4.660587 -1.821483
83 Br 35 -4.660587 1.821483 2.184657
84 Br 35 -4.660587 -1.821483 2.184657









Determined point group Th
Subgroups Cs , Ci , C2 , C3 , D2 , C2v , C2h , D2h , S6 , T



3N representation
group E 4C3 4(C3)2 3C2 i 4(S6)5 4S6 3h -
Th 252 0 0 0 0 0 0 4 Submit
Cs 252 - - - - - - 4 Submit
Ci 252 - - - 0 - - - Submit
C2 252 - - 0 - - - - Submit
C3 252 0 0 - - - - - Submit
D2 252 - - 0 - - - - Submit
C2v 252 - - 0 - - - 4 Submit
C2h 252 - - 0 0 - - 4 Submit
D2h 252 - - 0 0 - - 4 Submit
S6 252 0 0 - 0 0 0 - Submit
T 252 0 0 0 - - - - Submit









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