All results from a given calculation for CHCl2CHCl2 (Ethane, 1,1,2,2-tetrachloro-)
using model chemistry: AM1
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
Energy calculated at AM1
| | hartrees |
| Energy at 0K | |
| Energy at 298.15K | -0.063009 |
| HF Energy | -0.063009 |
| Nuclear repulsion energy | 179.803974 |
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 AM1
Geometric Data calculated at AM1
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
-0.265 |
0.716 |
0.000 |
| C2 |
0.265 |
-0.716 |
0.000 |
| H3 |
-1.384 |
0.740 |
0.000 |
| H4 |
1.384 |
-0.740 |
0.000 |
| Cl5 |
0.265 |
1.566 |
1.439 |
| Cl6 |
0.265 |
1.566 |
-1.439 |
| Cl7 |
-0.265 |
-1.566 |
1.439 |
| Cl8 |
-0.265 |
-1.566 |
-1.439 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
Cl5 |
Cl6 |
Cl7 |
Cl8 |
| C1 | | 1.5264 | 1.1194 | 2.1995 | 1.7534 | 1.7534 | 2.6977 | 2.6977 |
C2 | 1.5264 | | 2.1995 | 1.1194 | 2.6977 | 2.6977 | 1.7534 | 1.7534 | H3 | 1.1194 | 2.1995 | | 3.1387 | 2.3395 | 2.3395 | 2.9393 | 2.9393 | H4 | 2.1995 | 1.1194 | 3.1387 | | 2.9393 | 2.9393 | 2.3395 | 2.3395 | Cl5 | 1.7534 | 2.6977 | 2.3395 | 2.9393 | | 2.8773 | 3.1773 | 4.2865 | Cl6 | 1.7534 | 2.6977 | 2.3395 | 2.9393 | 2.8773 | | 4.2865 | 3.1773 | Cl7 | 2.6977 | 1.7534 | 2.9393 | 2.3395 | 3.1773 | 4.2865 | | 2.8773 | Cl8 | 2.6977 | 1.7534 | 2.9393 | 2.3395 | 4.2865 | 3.1773 | 2.8773 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
H4 |
111.545 |
|
C1 |
C2 |
Cl7 |
110.487 |
| C1 |
C2 |
Cl8 |
110.487 |
|
C2 |
C1 |
H3 |
111.545 |
| C2 |
C1 |
Cl5 |
110.487 |
|
C2 |
C1 |
Cl6 |
110.487 |
| H3 |
C1 |
Cl5 |
106.971 |
|
H3 |
C1 |
Cl6 |
106.971 |
| H4 |
C2 |
Cl7 |
106.971 |
|
H4 |
C2 |
Cl8 |
106.971 |
| Cl5 |
C1 |
Cl6 |
110.268 |
|
Cl7 |
C2 |
Cl8 |
110.268 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability