All results from a given calculation for CHBrCHBr (Ethene, 1,2-dibromo-, (Z)-)
using model chemistry: CCSD=FULL/cc-pVQZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C2 |
1A1 |
Energy calculated at CCSD=FULL/cc-pVQZ
| | hartrees |
| Energy at 0K | -5222.985961 |
| Energy at 298.15K | |
| HF Energy | -5221.828745 |
| Nuclear repulsion energy | 431.896799 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD=FULL/cc-pVQZ
Geometric Data calculated at CCSD=FULL/cc-pVQZ
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.660 |
1.240 |
| C2 |
0.000 |
-0.660 |
1.240 |
| Br3 |
0.000 |
1.741 |
-0.275 |
| Br4 |
0.000 |
-1.741 |
-0.275 |
| H5 |
0.000 |
1.201 |
2.169 |
| H6 |
0.000 |
-1.201 |
2.169 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
Br4 |
H5 |
H6 |
| C1 | | 1.3204 | 1.8613 | 2.8396 | 1.0748 | 2.0804 |
C2 | 1.3204 | | 2.8396 | 1.8613 | 2.0804 | 1.0748 | Br3 | 1.8613 | 2.8396 | | 3.4829 | 2.5025 | 3.8252 | Br4 | 2.8396 | 1.8613 | 3.4829 | | 3.8252 | 2.5025 | H5 | 1.0748 | 2.0804 | 2.5025 | 3.8252 | | 2.4029 | H6 | 2.0804 | 1.0748 | 3.8252 | 2.5025 | 2.4029 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
Br4 |
125.516 |
|
C1 |
C2 |
H6 |
120.238 |
| C2 |
C1 |
Br3 |
125.516 |
|
C2 |
C1 |
H5 |
120.238 |
| Br3 |
C1 |
H5 |
114.247 |
|
Br4 |
C2 |
H6 |
114.247 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability