Determine point group





Number of atoms 108
Sum formula C36 H36 O12 N24
Molecular weight 996.29









Rotational Analysis
Rotational Constant A (GHz) 0.0371
Rotational Constant B (GHz) 0.0371
Rotational Constant C (GHz) 0.0251
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 C 6 5.056429 -0.785075 0.000000
2 C 6 5.056429 0.785075 0.000000
3 C 6 1.848320 -4.771533 0.000000
4 C 6 3.208109 -3.986459 0.000000
5 C 6 -3.208109 -3.986459 0.000000
6 C 6 -1.848320 -4.771533 0.000000
7 C 6 -5.056429 0.785075 0.000000
8 C 6 -5.056429 -0.785075 0.000000
9 C 6 -1.848320 4.771533 0.000000
10 C 6 -3.208109 3.986459 0.000000
11 C 6 3.208109 3.986459 0.000000
12 C 6 1.848320 4.771533 0.000000
13 H 1 6.068789 -1.213289 0.000000
14 H 1 6.068789 1.213289 0.000000
15 H 1 1.983655 -5.862370 0.000000
16 H 1 4.085134 -4.649081 0.000000
17 H 1 -4.085134 -4.649081 0.000000
18 H 1 -1.983655 -5.862370 0.000000
19 H 1 -6.068789 1.213289 0.000000
20 H 1 -6.068789 -1.213289 0.000000
21 H 1 -1.983655 5.862370 0.000000
22 H 1 -4.085134 4.649081 0.000000
23 H 1 4.085134 4.649081 0.000000
24 H 1 1.983655 5.862370 0.000000
25 N 7 4.381606 -1.119367 -1.234180
26 N 7 4.381606 -1.119367 1.234180
27 N 7 4.381606 1.119367 1.234180
28 N 7 4.381606 1.119367 -1.234180
29 N 7 1.221402 -4.354266 -1.234180
30 N 7 1.221402 -4.354266 1.234180
31 N 7 3.160204 -3.234898 1.234180
32 N 7 3.160204 -3.234898 -1.234180
33 N 7 -3.160204 -3.234898 -1.234180
34 N 7 -3.160204 -3.234898 1.234180
35 N 7 -1.221402 -4.354266 1.234180
36 N 7 -1.221402 -4.354266 -1.234180
37 N 7 -4.381606 1.119367 -1.234180
38 N 7 -4.381606 1.119367 1.234180
39 N 7 -4.381606 -1.119367 1.234180
40 N 7 -4.381606 -1.119367 -1.234180
41 N 7 -1.221402 4.354266 -1.234180
42 N 7 -1.221402 4.354266 1.234180
43 N 7 -3.160204 3.234898 1.234180
44 N 7 -3.160204 3.234898 -1.234180
45 N 7 3.160204 3.234898 -1.234180
46 N 7 3.160204 3.234898 1.234180
47 N 7 1.221402 4.354266 1.234180
48 N 7 1.221402 4.354266 -1.234180
49 C 6 4.056488 0.000000 1.994268
50 O 8 3.623339 0.000000 3.119214
51 C 6 4.056488 0.000000 -1.994268
52 O 8 3.623339 0.000000 -3.119214
53 C 6 2.028244 -3.513021 1.994268
54 O 8 1.811670 -3.137904 3.119214
55 C 6 2.028244 -3.513021 -1.994268
56 O 8 1.811670 -3.137904 -3.119214
57 C 6 -2.028244 -3.513021 1.994268
58 O 8 -1.811670 -3.137904 3.119214
59 C 6 -2.028244 -3.513021 -1.994268
60 O 8 -1.811670 -3.137904 -3.119214
61 C 6 -4.056488 0.000000 1.994268
62 O 8 -3.623339 0.000000 3.119214
63 C 6 -4.056488 0.000000 -1.994268
64 O 8 -3.623339 0.000000 -3.119214
65 C 6 -2.028244 3.513021 1.994268
66 O 8 -1.811670 3.137904 3.119214
67 C 6 -2.028244 3.513021 -1.994268
68 O 8 -1.811670 3.137904 -3.119214
69 C 6 2.028244 3.513021 1.994268
70 O 8 1.811670 3.137904 3.119214
71 C 6 2.028244 3.513021 -1.994268
72 O 8 1.811670 3.137904 -3.119214
73 C 6 4.251958 -2.454869 -1.774005
74 H 1 4.057864 -2.342809 -2.841941
75 H 1 5.193567 -2.998507 -1.620922
76 C 6 4.251958 -2.454869 1.774005
77 H 1 4.057864 -2.342809 2.841941
78 H 1 5.193567 -2.998507 1.620922
79 C 6 0.000000 -4.909739 -1.774005
80 H 1 0.000000 -4.685618 -2.841941
81 H 1 0.000000 -5.997015 -1.620922
82 C 6 0.000000 -4.909739 1.774005
83 H 1 0.000000 -4.685618 2.841941
84 H 1 0.000000 -5.997015 1.620922
85 C 6 -4.251958 -2.454869 -1.774005
86 H 1 -4.057864 -2.342809 -2.841941
87 H 1 -5.193567 -2.998507 -1.620922
88 C 6 -4.251958 -2.454869 1.774005
89 H 1 -4.057864 -2.342809 2.841941
90 H 1 -5.193567 -2.998507 1.620922
91 C 6 -4.251958 2.454869 -1.774005
92 H 1 -4.057864 2.342809 -2.841941
93 H 1 -5.193567 2.998507 -1.620922
94 C 6 -4.251958 2.454869 1.774005
95 H 1 -4.057864 2.342809 2.841941
96 H 1 -5.193567 2.998507 1.620922
97 C 6 0.000000 4.909739 -1.774005
98 H 1 0.000000 4.685618 -2.841941
99 H 1 0.000000 5.997015 -1.620922
100 C 6 0.000000 4.909739 1.774005
101 H 1 0.000000 4.685618 2.841941
102 H 1 0.000000 5.997015 1.620922
103 C 6 4.251958 2.454869 -1.774005
104 H 1 4.057864 2.342809 -2.841941
105 H 1 5.193567 2.998507 -1.620922
106 C 6 4.251958 2.454869 1.774005
107 H 1 4.057864 2.342809 2.841941
108 H 1 5.193567 2.998507 1.620922









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 324 0 0 0 0 0 0 0 0 24 12 8 Submit
Cs 324 - - - - - - - - 24 - - Submit
Cs 324 - - - - - - - - - 12 - Submit
Cs 324 - - - - - - - - - - 8 Submit
Ci 324 - - - - - 0 - - - - - Submit
C2 324 - - 0 - - - - - - - - Submit
C2 324 - - - 0 - - - - - - - Submit
C2 324 - - - - 0 - - - - - - Submit
C3 324 - 0 - - - - - - - - - Submit
C6 324 0 0 0 - - - - - - - - Submit
D2 324 - - 0 0 0 - - - - - - Submit
D3 324 - 0 - 0 - - - - - - - Submit
D3 324 - 0 - - 0 - - - - - - Submit
D6 324 0 0 0 0 0 - - - - - - Submit
C2v 324 - - 0 - - - - - - 12 8 Submit
C2v 324 - - - 0 - - - - 24 - 8 Submit
C2v 324 - - - - 0 - - - 24 12 - Submit
C3v 324 - 0 - - - - - - - 12 - Submit
C3v 324 - 0 - - - - - - - - 8 Submit
C6v 324 0 0 0 - - - - - - 12 8 Submit
C2h 324 - - 0 - - 0 - - 24 - - Submit
C2h 324 - - - 0 - 0 - - - 12 - Submit
C2h 324 - - - - 0 0 - - - - 8 Submit
C3h 324 - 0 - - - - 0 - 24 - - Submit
C6h 324 0 0 0 - - 0 0 0 24 - - Submit
D2h 324 - - 0 0 0 0 - - 24 12 8 Submit
D3h 324 - 0 - 0 - - 0 - 24 - 8 Submit
D3h 324 - 0 - - 0 - 0 - 24 12 - Submit
D3d 324 - 0 - 0 - 0 - 0 - 12 - Submit
D3d 324 - 0 - - 0 0 - 0 - - 8 Submit
S6 324 - 0 - - - 0 - 0 - - - Submit









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