All results from a given calculation for CHD3 (methane-d3)
using model chemistry: MP2=FULL/6-311G**
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C3V |
1A1 |
Energy calculated at MP2=FULL/6-311G**
| | hartrees |
| Energy at 0K | -40.398043 |
| Energy at 298.15K | |
| HF Energy | -40.208929 |
| Nuclear repulsion energy | 13.437785 |
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/6-311G**
Geometric Data calculated at MP2=FULL/6-311G**
Point Group is C3v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
0.000 |
| H2 |
0.000 |
0.000 |
-1.090 |
| H3 |
0.000 |
1.027 |
0.363 |
| H4 |
-0.890 |
-0.514 |
0.363 |
| H5 |
0.890 |
-0.514 |
0.363 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
H5 |
| C1 | | 1.0902 | 1.0897 | 1.0897 | 1.0897 |
H2 | 1.0902 | | 1.7799 | 1.7799 | 1.7799 | H3 | 1.0897 | 1.7799 | | 1.7794 | 1.7794 | H4 | 1.0897 | 1.7799 | 1.7794 | | 1.7794 | H5 | 1.0897 | 1.7799 | 1.7794 | 1.7794 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| H2 |
C1 |
D3 |
109.471 |
|
H2 |
C1 |
D4 |
109.471 |
| H2 |
C1 |
D5 |
109.471 |
|
D3 |
C1 |
D4 |
109.471 |
| D3 |
C1 |
D5 |
109.471 |
|
D4 |
C1 |
D5 |
109.471 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability