Determine point group





Number of atoms 72
Sum formula C48 H24
Molecular weight 600.19









Rotational Analysis
Rotational Constant A (GHz) 0.0659
Rotational Constant B (GHz) 0.0659
Rotational Constant C (GHz) 0.0330
Ray's asymmetry parameter 1.0000
Classification : Symmetric top (oblate)




Symmetry adapted cartesian coordinates
Atom Number Atomic Symbol Atomic Number x-Coordinate (Angstrom) y-Coordinate (Angstrom) z-Coordinate (Angstrom)
1 H 1 1.845900 0.000000 0.000000
2 H 1 0.922950 1.598596 0.000000
3 H 1 -0.922950 1.598596 0.000000
4 H 1 -1.845900 0.000000 0.000000
5 H 1 -0.922950 -1.598596 0.000000
6 H 1 0.922950 -1.598596 0.000000
7 C 6 2.922500 0.000000 0.000000
8 C 6 1.461250 2.530959 0.000000
9 C 6 -1.461250 2.530959 0.000000
10 C 6 -2.922500 0.000000 0.000000
11 C 6 -1.461250 -2.530959 0.000000
12 C 6 1.461250 -2.530959 0.000000
13 C 6 3.581837 1.225490 0.000000
14 C 6 0.729613 3.714707 0.000000
15 C 6 -2.852224 2.489217 0.000000
16 C 6 -3.581837 -1.225490 0.000000
17 C 6 -0.729613 -3.714707 0.000000
18 C 6 2.852224 -2.489217 0.000000
19 C 6 3.581837 -1.225490 0.000000
20 C 6 2.852224 2.489217 0.000000
21 C 6 -0.729613 3.714707 0.000000
22 C 6 -3.581837 1.225490 0.000000
23 C 6 -2.852224 -2.489217 0.000000
24 C 6 0.729613 -3.714707 0.000000
25 C 6 5.008834 1.228424 0.000000
26 C 6 1.440571 4.951989 0.000000
27 C 6 -3.568263 3.723566 0.000000
28 C 6 -5.008834 -1.228424 0.000000
29 C 6 -1.440571 -4.951989 0.000000
30 C 6 3.568263 -3.723565 0.000000
31 C 6 5.008834 -1.228424 0.000000
32 C 6 3.568263 3.723565 0.000000
33 C 6 -1.440571 4.951989 0.000000
34 C 6 -5.008834 1.228423 0.000000
35 C 6 -3.568263 -3.723565 0.000000
36 C 6 1.440571 -4.951989 0.000000
37 C 6 5.689427 2.500159 0.000000
38 C 6 0.679512 6.177268 0.000000
39 C 6 -5.009915 3.677109 0.000000
40 C 6 -5.689427 -2.500159 0.000000
41 C 6 -0.679512 -6.177268 0.000000
42 C 6 5.009915 -3.677109 0.000000
43 C 6 5.689427 -2.500159 0.000000
44 C 6 5.009915 3.677109 0.000000
45 C 6 -0.679512 6.177268 0.000000
46 C 6 -5.689427 2.500159 0.000000
47 C 6 -5.009915 -3.677109 0.000000
48 C 6 0.679512 -6.177268 0.000000
49 H 1 6.774526 2.501100 0.000000
50 H 1 1.221247 7.117462 0.000000
51 H 1 -5.553280 4.616362 0.000000
52 H 1 -6.774526 -2.501100 0.000000
53 H 1 -1.221247 -7.117462 0.000000
54 H 1 5.553280 -4.616362 0.000000
55 H 1 6.774526 -2.501100 0.000000
56 H 1 5.553280 4.616362 0.000000
57 H 1 -1.221247 7.117462 0.000000
58 H 1 -6.774527 2.501100 0.000000
59 H 1 -5.553280 -4.616362 0.000000
60 H 1 1.221247 -7.117462 0.000000
61 C 6 5.686000 0.000000 0.000000
62 C 6 2.843000 4.924220 0.000000
63 C 6 -2.843000 4.924220 0.000000
64 C 6 -5.686000 0.000000 0.000000
65 C 6 -2.843000 -4.924220 0.000000
66 C 6 2.843000 -4.924220 0.000000
67 H 1 6.771900 0.000000 0.000000
68 H 1 3.385950 5.864637 0.000000
69 H 1 -3.385950 5.864637 0.000000
70 H 1 -6.771900 0.000000 0.000000
71 H 1 -3.385950 -5.864637 0.000000
72 H 1 3.385950 -5.864637 0.000000









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 216 0 0 0 -8 0 0 0 0 72 0 8 Submit
Cs 216 - - - - - - - - 72 - - Submit
Cs 216 - - - - - - - - - 0 - Submit
Cs 216 - - - - - - - - - - 8 Submit
Ci 216 - - - - - 0 - - - - - Submit
C2 216 - - 0 - - - - - - - - Submit
C2 216 - - - -8 - - - - - - - Submit
C2 216 - - - - 0 - - - - - - Submit
C3 216 - 0 - - - - - - - - - Submit
C6 216 0 0 0 - - - - - - - - Submit
D2 216 - - 0 -8 0 - - - - - - Submit
D3 216 - 0 - -8 - - - - - - - Submit
D3 216 - 0 - - 0 - - - - - - Submit
D6 216 0 0 0 -8 0 - - - - - - Submit
C2v 216 - - 0 - - - - - - 0 8 Submit
C2v 216 - - - -8 - - - - 72 - 8 Submit
C2v 216 - - - - 0 - - - 72 0 - Submit
C3v 216 - 0 - - - - - - - 0 - Submit
C3v 216 - 0 - - - - - - - - 8 Submit
C6v 216 0 0 0 - - - - - - 0 8 Submit
C2h 216 - - 0 - - 0 - - 72 - - Submit
C2h 216 - - - -8 - 0 - - - 0 - Submit
C2h 216 - - - - 0 0 - - - - 8 Submit
C3h 216 - 0 - - - - 0 - 72 - - Submit
C6h 216 0 0 0 - - 0 0 0 72 - - Submit
D2h 216 - - 0 -8 0 0 - - 72 0 8 Submit
D3h 216 - 0 - -8 - - 0 - 72 - 8 Submit
D3h 216 - 0 - - 0 - 0 - 72 0 - Submit
D3d 216 - 0 - -8 - 0 - 0 - 0 - Submit
D3d 216 - 0 - - 0 0 - 0 - - 8 Submit
S6 216 - 0 - - - 0 - 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