Determine point group
| Number of atoms | 12 |
| Sum formula | C6 H6 |
| Molecular weight | 78.05 |
| Rotational Analysis | |
|---|---|
| Rotational Constant A (GHz) | 5.7087 |
| Rotational Constant B (GHz) | 5.7087 |
| Rotational Constant C (GHz) | 2.8544 |
| 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 | 1.394000 | 0.000000 | 0.000000 |
| 2 | C | 6 | 0.697000 | -1.207239 | 0.000000 |
| 3 | C | 6 | -0.697000 | -1.207239 | 0.000000 |
| 4 | C | 6 | -1.394000 | 0.000000 | 0.000000 |
| 5 | C | 6 | -0.697000 | 1.207239 | 0.000000 |
| 6 | C | 6 | 0.697000 | 1.207239 | 0.000000 |
| 7 | H | 1 | 2.478400 | 0.000000 | 0.000000 |
| 8 | H | 1 | 1.239200 | -2.146357 | 0.000000 |
| 9 | H | 1 | -1.239200 | -2.146357 | 0.000000 |
| 10 | H | 1 | -2.478400 | 0.000000 | 0.000000 |
| 11 | H | 1 | -1.239200 | 2.146357 | 0.000000 |
| 12 | H | 1 | 1.239200 | 2.146357 | 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 | 36 | 0 | 0 | 0 | -4 | 0 | 0 | 0 | 0 | 12 | 0 | 4 | Submit |
| Cs | 36 | - | - | - | - | - | - | - | - | 12 | - | - | Submit |
| Cs | 36 | - | - | - | - | - | - | - | - | - | 0 | - | Submit |
| Cs | 36 | - | - | - | - | - | - | - | - | - | - | 4 | Submit |
| Ci | 36 | - | - | - | - | - | 0 | - | - | - | - | - | Submit |
| C2 | 36 | - | - | 0 | - | - | - | - | - | - | - | - | Submit |
| C2 | 36 | - | - | - | -4 | - | - | - | - | - | - | - | Submit |
| C2 | 36 | - | - | - | - | 0 | - | - | - | - | - | - | Submit |
| C3 | 36 | - | 0 | - | - | - | - | - | - | - | - | - | Submit |
| C6 | 36 | 0 | 0 | 0 | - | - | - | - | - | - | - | - | Submit |
| D2 | 36 | - | - | 0 | -4 | 0 | - | - | - | - | - | - | Submit |
| D3 | 36 | - | 0 | - | -4 | - | - | - | - | - | - | - | Submit |
| D3 | 36 | - | 0 | - | - | 0 | - | - | - | - | - | - | Submit |
| D6 | 36 | 0 | 0 | 0 | -4 | 0 | - | - | - | - | - | - | Submit |
| C2v | 36 | - | - | 0 | - | - | - | - | - | - | 0 | 4 | Submit |
| C2v | 36 | - | - | - | -4 | - | - | - | - | 12 | - | 4 | Submit |
| C2v | 36 | - | - | - | - | 0 | - | - | - | 12 | 0 | - | Submit |
| C3v | 36 | - | 0 | - | - | - | - | - | - | - | 0 | - | Submit |
| C3v | 36 | - | 0 | - | - | - | - | - | - | - | - | 4 | Submit |
| C6v | 36 | 0 | 0 | 0 | - | - | - | - | - | - | 0 | 4 | Submit |
| C2h | 36 | - | - | 0 | - | - | 0 | - | - | 12 | - | - | Submit |
| C2h | 36 | - | - | - | -4 | - | 0 | - | - | - | 0 | - | Submit |
| C2h | 36 | - | - | - | - | 0 | 0 | - | - | - | - | 4 | Submit |
| C3h | 36 | - | 0 | - | - | - | - | 0 | - | 12 | - | - | Submit |
| C6h | 36 | 0 | 0 | 0 | - | - | 0 | 0 | 0 | 12 | - | - | Submit |
| D2h | 36 | - | - | 0 | -4 | 0 | 0 | - | - | 12 | 0 | 4 | Submit |
| D3h | 36 | - | 0 | - | -4 | - | - | 0 | - | 12 | - | 4 | Submit |
| D3h | 36 | - | 0 | - | - | 0 | - | 0 | - | 12 | 0 | - | Submit |
| D3d | 36 | - | 0 | - | -4 | - | 0 | - | 0 | - | 0 | - | Submit |
| D3d | 36 | - | 0 | - | - | 0 | 0 | - | 0 | - | - | 4 | Submit |
| S6 | 36 | - | 0 | - | - | - | 0 | - | 0 | - | - | - | Submit |
