All results from a given calculation for CH3OCH2 (methoxymethyl radical)
using model chemistry: QCISD/aug-cc-pVTZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C1 |
2A |
Energy calculated at QCISD/aug-cc-pVTZ
| | hartrees |
| Energy at 0K | -154.105611 |
| Energy at 298.15K | |
| HF Energy | -153.501677 |
| Nuclear repulsion energy | 77.493687 |
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 QCISD/aug-cc-pVTZ
Geometric Data calculated at QCISD/aug-cc-pVTZ
Point Group is C1
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| O1 |
0.090 |
-0.551 |
-0.039 |
| C2 |
-1.130 |
0.172 |
0.014 |
| C3 |
1.193 |
0.230 |
0.069 |
| H4 |
-1.933 |
-0.547 |
-0.126 |
| H5 |
-1.240 |
0.665 |
0.982 |
| H6 |
-1.165 |
0.921 |
-0.782 |
| H7 |
2.122 |
-0.310 |
-0.026 |
| H8 |
1.113 |
1.269 |
-0.230 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| O1 | | 1.4193 | 1.3563 | 2.0247 | 2.0717 | 2.0727 | 2.0457 | 2.0970 |
C2 | 1.4193 | | 2.3243 | 1.0869 | 1.0923 | 1.0935 | 3.2872 | 2.5084 | C3 | 1.3563 | 2.3243 | | 3.2269 | 2.6348 | 2.6004 | 1.0785 | 1.0839 | H4 | 2.0247 | 1.0869 | 3.2269 | | 1.7828 | 1.7818 | 4.0624 | 3.5475 | H5 | 2.0717 | 1.0923 | 2.6348 | 1.7828 | | 1.7844 | 3.6422 | 2.7143 | H6 | 2.0727 | 1.0935 | 2.6004 | 1.7818 | 1.7844 | | 3.5903 | 2.3696 | H7 | 2.0457 | 3.2872 | 1.0785 | 4.0624 | 3.6422 | 3.5903 | | 1.8853 | H8 | 2.0970 | 2.5084 | 1.0839 | 3.5475 | 2.7143 | 2.3696 | 1.8853 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| O1 |
C2 |
H4 |
107.032 |
|
O1 |
C2 |
H5 |
110.467 |
| O1 |
C2 |
H6 |
110.477 |
|
O1 |
C3 |
H7 |
113.841 |
| O1 |
C3 |
H8 |
118.056 |
|
C2 |
O1 |
C3 |
113.716 |
| H4 |
C2 |
H5 |
109.784 |
|
H4 |
C2 |
H6 |
109.610 |
| H5 |
C2 |
H6 |
109.439 |
|
H7 |
C3 |
H8 |
121.344 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability