All results from a given calculation for C2Cl4 (Tetrachloroethylene)
using model chemistry: MP3/6-31+G**
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
D2H |
1Ag |
Energy calculated at MP3/6-31+G**
| | hartrees |
| Energy at 0K | -1914.429876 |
| Energy at 298.15K | |
| HF Energy | -1913.603111 |
| Nuclear repulsion energy | 492.048759 |
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 MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is D2h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
0.701 |
| C2 |
0.000 |
0.000 |
-0.701 |
| Cl3 |
0.000 |
1.364 |
1.497 |
| Cl4 |
0.000 |
-1.364 |
1.497 |
| Cl5 |
0.000 |
-1.364 |
-1.497 |
| Cl6 |
0.000 |
1.364 |
-1.497 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
Cl4 |
Cl5 |
Cl6 |
| C1 | | 1.4015 | 1.5793 | 1.5793 | 2.5864 | 2.5864 |
C2 | 1.4015 | | 2.5864 | 2.5864 | 1.5793 | 1.5793 | Cl3 | 1.5793 | 2.5864 | | 2.7283 | 4.0500 | 2.9932 | Cl4 | 1.5793 | 2.5864 | 2.7283 | | 2.9932 | 4.0500 | Cl5 | 2.5864 | 1.5793 | 4.0500 | 2.9932 | | 2.7283 | Cl6 | 2.5864 | 1.5793 | 2.9932 | 4.0500 | 2.7283 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
Cl5 |
120.259 |
|
C1 |
C2 |
Cl6 |
120.259 |
| C2 |
C1 |
Cl3 |
120.259 |
|
C2 |
C1 |
Cl4 |
120.259 |
| Cl3 |
C1 |
Cl4 |
119.483 |
|
Cl5 |
C2 |
Cl6 |
119.483 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability