All results from a given calculation for CH2Cl2 (Methylene chloride)
using model chemistry: CCSD(T)=FULL/aug-cc-pVQZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C2V |
1A1 |
Energy calculated at CCSD(T)=FULL/aug-cc-pVQZ
| | hartrees |
| Energy at 0K | -958.916927 |
| Energy at 298.15K | |
| HF Energy | -958.088981 |
| Nuclear repulsion energy | 134.740455 |
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(T)=FULL/aug-cc-pVQZ
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVQZ
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
0.767 |
| H2 |
-0.894 |
0.000 |
1.374 |
| H3 |
0.894 |
0.000 |
1.374 |
| Cl4 |
0.000 |
1.468 |
-0.216 |
| Cl5 |
0.000 |
-1.468 |
-0.216 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
Cl4 |
Cl5 |
| C1 | | 1.0808 | 1.0808 | 1.7666 | 1.7666 |
H2 | 1.0808 | | 1.7885 | 2.3414 | 2.3414 | H3 | 1.0808 | 1.7885 | | 2.3414 | 2.3414 | Cl4 | 1.7666 | 2.3414 | 2.3414 | | 2.9361 | Cl5 | 1.7666 | 2.3414 | 2.3414 | 2.9361 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| H2 |
C1 |
H3 |
111.661 |
|
H2 |
C1 |
Cl4 |
108.205 |
| H2 |
C1 |
Cl5 |
108.205 |
|
H3 |
C1 |
Cl4 |
108.205 |
| H3 |
C1 |
Cl5 |
108.205 |
|
Cl4 |
C1 |
Cl5 |
112.404 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability