All results from a given calculation for CH2CCl2 (Ethene, 1,1-dichloro-)
using model chemistry: MP2/cc-pV(T+d)Z
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C2V |
1A1 |
Energy calculated at MP2/cc-pV(T+d)Z
| | hartrees |
| Energy at 0K | -996.633512 |
| Energy at 298.15K | |
| Nuclear repulsion energy | 190.633822 |
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/cc-pV(T+d)Z
Geometric Data calculated at MP2/cc-pV(T+d)Z
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
1.745 |
| C2 |
0.000 |
0.000 |
0.413 |
| H3 |
0.000 |
0.935 |
2.282 |
| H4 |
0.000 |
-0.935 |
2.282 |
| Cl5 |
0.000 |
1.447 |
-0.515 |
| Cl6 |
0.000 |
-1.447 |
-0.515 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
Cl5 |
Cl6 |
| C1 | | 1.3318 | 1.0778 | 1.0778 | 2.6832 | 2.6832 |
C2 | 1.3318 | | 2.0894 | 2.0894 | 1.7188 | 1.7188 | H3 | 1.0778 | 2.0894 | | 1.8693 | 2.8430 | 3.6731 | H4 | 1.0778 | 2.0894 | 1.8693 | | 3.6731 | 2.8430 | Cl5 | 2.6832 | 1.7188 | 2.8430 | 3.6731 | | 2.8937 | Cl6 | 2.6832 | 1.7188 | 3.6731 | 2.8430 | 2.8937 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
Cl5 |
122.670 |
|
C1 |
C2 |
Cl6 |
122.670 |
| C2 |
C1 |
H3 |
119.872 |
|
C2 |
C1 |
H4 |
119.872 |
| H3 |
C1 |
H4 |
120.256 |
|
Cl5 |
C2 |
Cl6 |
114.660 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability