All results from a given calculation for CH2OOH (CH2OOH 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 | -189.677699 |
| Energy at 298.15K | |
| HF Energy | -189.173753 |
| Nuclear repulsion energy | 74.655897 |
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 |
1.141 |
0.260 |
0.110 |
| O2 |
0.061 |
-0.561 |
-0.067 |
| O3 |
-1.121 |
0.238 |
-0.081 |
| H4 |
1.057 |
1.262 |
-0.286 |
| H5 |
2.059 |
-0.299 |
0.019 |
| H6 |
-1.483 |
0.060 |
0.796 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
H6 |
| C1 | | 1.3685 | 2.2708 | 1.0800 | 1.0787 | 2.7200 |
O2 | 1.3685 | | 1.4277 | 2.0884 | 2.0171 | 1.8749 | O3 | 2.2708 | 1.4277 | | 2.4152 | 3.2274 | 0.9649 | H4 | 1.0800 | 2.0884 | 2.4152 | | 1.8798 | 3.0108 | H5 | 1.0787 | 2.0171 | 3.2274 | 1.8798 | | 3.6442 | H6 | 2.7200 | 1.8749 | 0.9649 | 3.0108 | 3.6442 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
O2 |
O3 |
108.591 |
|
O2 |
C1 |
H4 |
116.574 |
| O2 |
C1 |
H5 |
110.472 |
|
O2 |
O3 |
H6 |
101.432 |
| H4 |
C1 |
H5 |
121.101 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability