All results from a given calculation for CH3OCH3 (Dimethyl ether)
using model chemistry: CCSD/aug-cc-pVTZ
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/aug-cc-pVTZ
| | hartrees |
| Energy at 0K | -154.766727 |
| Energy at 298.15K | |
| HF Energy | -154.128752 |
| Nuclear repulsion energy | 84.130356 |
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/aug-cc-pVTZ
Geometric Data calculated at CCSD/aug-cc-pVTZ
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| O1 |
0.000 |
0.000 |
0.590 |
| C2 |
0.000 |
1.163 |
-0.195 |
| C3 |
0.000 |
-1.163 |
-0.195 |
| H4 |
0.000 |
2.017 |
0.480 |
| H5 |
0.000 |
-2.017 |
0.480 |
| H6 |
0.889 |
1.216 |
-0.835 |
| H7 |
-0.889 |
1.216 |
-0.835 |
| H8 |
-0.889 |
-1.216 |
-0.835 |
| H9 |
0.889 |
-1.216 |
-0.835 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| O1 | | 1.4033 | 1.4033 | 2.0203 | 2.0203 | 2.0736 | 2.0736 | 2.0736 | 2.0736 |
C2 | 1.4033 | | 2.3265 | 1.0882 | 3.2513 | 1.0971 | 1.0971 | 2.6191 | 2.6191 | C3 | 1.4033 | 2.3265 | | 3.2513 | 1.0882 | 2.6191 | 2.6191 | 1.0971 | 1.0971 | H4 | 2.0203 | 1.0882 | 3.2513 | | 4.0346 | 1.7783 | 1.7783 | 3.6015 | 3.6015 | H5 | 2.0203 | 3.2513 | 1.0882 | 4.0346 | | 3.6015 | 3.6015 | 1.7783 | 1.7783 | H6 | 2.0736 | 1.0971 | 2.6191 | 1.7783 | 3.6015 | | 1.7786 | 3.0122 | 2.4310 | H7 | 2.0736 | 1.0971 | 2.6191 | 1.7783 | 3.6015 | 1.7786 | | 2.4310 | 3.0122 | H8 | 2.0736 | 2.6191 | 1.0971 | 3.6015 | 1.7783 | 3.0122 | 2.4310 | | 1.7786 | H9 | 2.0736 | 2.6191 | 1.0971 | 3.6015 | 1.7783 | 2.4310 | 3.0122 | 1.7786 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| O1 |
C2 |
H4 |
107.693 |
|
O1 |
C2 |
H6 |
111.468 |
| O1 |
C2 |
H7 |
111.468 |
|
O1 |
C3 |
H5 |
107.693 |
| O1 |
C3 |
H8 |
111.468 |
|
O1 |
C3 |
H9 |
111.468 |
| C2 |
O1 |
C3 |
111.979 |
|
H4 |
C2 |
H6 |
108.925 |
| H4 |
C2 |
H7 |
108.925 |
|
H5 |
C3 |
H8 |
108.925 |
| H5 |
C3 |
H9 |
108.925 |
|
H6 |
C2 |
H7 |
108.305 |
| H8 |
C3 |
H9 |
108.305 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability