All results from a given calculation for CH2OOH (CH2OOH radical)
using model chemistry: CISD/3-21G*
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C1 |
2A |
Energy calculated at CISD/3-21G*
| hartrees |
Energy at 0K | -188.441178 |
Energy at 298.15K | |
HF Energy | -188.131789 |
Nuclear repulsion energy | 72.576247 |
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 CISD/3-21G*
Geometric Data calculated at CISD/3-21G*
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
1.177 |
0.263 |
0.113 |
O2 |
0.067 |
-0.592 |
-0.084 |
O3 |
-1.137 |
0.300 |
-0.046 |
H4 |
1.084 |
1.277 |
-0.250 |
H5 |
2.106 |
-0.286 |
0.037 |
H6 |
-1.694 |
-0.236 |
0.576 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
H5 |
H6 |
C1 | | 1.4152 | 2.3193 | 1.0804 | 1.0818 | 2.9507 |
O2 | 1.4152 | | 1.4979 | 2.1341 | 2.0653 | 1.9137 | O3 | 2.3193 | 1.4979 | | 2.4347 | 3.2958 | 0.9918 | H4 | 1.0804 | 2.1341 | 2.4347 | | 1.8893 | 3.2692 | H5 | 1.0818 | 2.0653 | 3.2958 | 1.8893 | | 3.8381 | H6 | 2.9507 | 1.9137 | 0.9918 | 3.2692 | 3.8381 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
O3 |
105.495 |
|
O2 |
C1 |
H4 |
116.911 |
O2 |
C1 |
H5 |
110.899 |
|
O2 |
O3 |
H6 |
98.415 |
H4 |
C1 |
H5 |
121.810 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability