Click image for coordinates, property components,
and rotational constants
RCCSD(T)/aug-cc-pVTZ' calculations
RCCSD(T)/aug-cc-pVDZ calculations
| Species | State | Stucture | μ (D) | α (Å3) |
|---|---|---|---|---|
| C8 | 1Σg+ | 
| 0.000 | 23.959 |
| C6H2 | 1Σg+ | 
| 0.000 | 11.946 |
| C6N2 | 1Σg+ | 
| 0.000 | 14.419 |
| C7H | 2Π | 
| 5.837 | 17.372 |
| C7N | 2Π | 
| 0.871 | 18.945 |
| SiC6H | 2Π | 
| 1.027 | 21.715 |
| HC6N | 3Σ- | 
| 4.894 | 15.066 |
| H2C6 | 1A2 | 
| 6.150 | 15.153 |
| CH3C3N | 1A' | 
| 5.041 | 8.008 |
| CH2CCHCN | 1A' | 
| 4.266 | 8.136 |
| HCCCH2CN | 1A' | 
| 3.621 | 7.175 |
| CH3COOH | 1A' | 
| 1.679 | 5.022 |
| CH3OCHO | 1A' | 
| 1.809 | 5.015 |
| HCOCH2OH | 1A' | 
| 2.540 | 5.034 |
| CH2CHC2H | 1A' | 
| 0.405 | 7.262 |
Updated 11 November 2009