All results from a given calculation for CH3O (Methoxy radical)
using model chemistry: MP3/6-31+G**
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C1 |
2A' |
Energy calculated at MP3/6-31+G**
| | hartrees |
| Energy at 0K | -114.733379 |
| Energy at 298.15K | |
| HF Energy | -114.425396 |
| Nuclear repulsion energy | 34.104806 |
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 MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is C1
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
-0.589 |
0.000 |
-0.008 |
| O2 |
0.802 |
0.000 |
-0.008 |
| H3 |
-0.877 |
-0.007 |
1.048 |
| H4 |
-1.005 |
0.901 |
-0.463 |
| H5 |
-1.005 |
-0.896 |
-0.474 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 | | 1.3907 | 1.0948 | 1.0922 | 1.0922 |
O2 | 1.3907 | | 1.9834 | 2.0702 | 2.0701 | H3 | 1.0948 | 1.9834 | | 1.7678 | 1.7673 | H4 | 1.0922 | 2.0702 | 1.7678 | | 1.7971 | H5 | 1.0922 | 2.0701 | 1.7673 | 1.7971 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| O2 |
C1 |
H3 |
105.256 |
|
O2 |
C1 |
H4 |
112.420 |
| O2 |
C1 |
H5 |
112.409 |
|
H3 |
C1 |
H4 |
107.864 |
| H3 |
C1 |
H5 |
107.823 |
|
H4 |
C1 |
H5 |
110.715 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability