All results from a given calculation for CH3O (Methoxy radical)
using model chemistry: QCISD/6-31G*
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/6-31G*
| | hartrees |
| Energy at 0K | -114.716093 |
| Energy at 298.15K | |
| HF Energy | -114.420085 |
| Nuclear repulsion energy | 34.021190 |
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/6-31G*
Geometric Data calculated at QCISD/6-31G*
Point Group is C1
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
-0.587 |
0.000 |
-0.009 |
| O2 |
0.802 |
-0.000 |
-0.008 |
| H3 |
-0.878 |
-0.004 |
1.058 |
| H4 |
-1.006 |
0.909 |
-0.466 |
| H5 |
-1.007 |
-0.905 |
-0.473 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
H5 |
| C1 | | 1.3892 | 1.1058 | 1.1002 | 1.1003 |
O2 | 1.3892 | | 1.9890 | 2.0752 | 2.0756 | H3 | 1.1058 | 1.9890 | | 1.7812 | 1.7809 | H4 | 1.1002 | 2.0752 | 1.7812 | | 1.8143 | H5 | 1.1003 | 2.0756 | 1.7809 | 1.8143 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| O2 |
C1 |
H3 |
105.164 |
|
O2 |
C1 |
H4 |
112.423 |
| O2 |
C1 |
H5 |
112.454 |
|
H3 |
C1 |
H4 |
107.681 |
| H3 |
C1 |
H5 |
107.651 |
|
H4 |
C1 |
H5 |
111.064 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability