All results from a given calculation for C2Cl4 (Tetrachloroethylene)
using model chemistry: MP2=FULL/cc-pV(T+d)Z
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
D2H |
1Ag |
Energy calculated at MP2=FULL/cc-pV(T+d)Z
| | hartrees |
| Energy at 0K | -1915.308973 |
| Energy at 298.15K | |
| Nuclear repulsion energy | 497.024055 |
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 MP2=FULL/cc-pV(T+d)Z
Geometric Data calculated at MP2=FULL/cc-pV(T+d)Z
Point Group is D2h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
0.672 |
| C2 |
0.000 |
0.000 |
-0.672 |
| Cl3 |
0.000 |
1.442 |
1.573 |
| Cl4 |
0.000 |
-1.442 |
1.573 |
| Cl5 |
0.000 |
-1.442 |
-1.573 |
| Cl6 |
0.000 |
1.442 |
-1.573 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
Cl4 |
Cl5 |
Cl6 |
| C1 | | 1.3443 | 1.7002 | 1.7002 | 2.6684 | 2.6684 |
C2 | 1.3443 | | 2.6684 | 2.6684 | 1.7002 | 1.7002 | Cl3 | 1.7002 | 2.6684 | | 2.8834 | 4.2679 | 3.1466 | Cl4 | 1.7002 | 2.6684 | 2.8834 | | 3.1466 | 4.2679 | Cl5 | 2.6684 | 1.7002 | 4.2679 | 3.1466 | | 2.8834 | Cl6 | 2.6684 | 1.7002 | 3.1466 | 4.2679 | 2.8834 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
Cl5 |
122.007 |
|
C1 |
C2 |
Cl6 |
122.007 |
| C2 |
C1 |
Cl3 |
122.007 |
|
C2 |
C1 |
Cl4 |
122.007 |
| Cl3 |
C1 |
Cl4 |
115.986 |
|
Cl5 |
C2 |
Cl6 |
115.986 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability