All results from a given calculation for CH3OOH (Methyl peroxide)
using model chemistry: MP2/6-31+G**
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C1 |
1A |
Energy calculated at MP2/6-31+G**
| hartrees |
Energy at 0K | -190.340739 |
Energy at 298.15K | |
HF Energy | -189.808481 |
Nuclear repulsion energy | 80.500848 |
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 MP2/6-31+G**
Geometric Data calculated at MP2/6-31+G**
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
1.130 |
-0.229 |
0.030 |
O2 |
-0.010 |
0.621 |
-0.039 |
O3 |
-1.155 |
-0.312 |
-0.071 |
H4 |
1.973 |
0.460 |
0.006 |
H5 |
1.132 |
-0.805 |
0.955 |
H6 |
1.163 |
-0.895 |
-0.832 |
H7 |
-1.724 |
0.138 |
0.575 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
H5 |
H6 |
H7 |
C1 | | 1.4243 | 2.2894 | 1.0884 | 1.0899 | 1.0896 | 2.9289 |
O2 | 1.4243 | | 1.4778 | 1.9904 | 2.0800 | 2.0745 | 1.8836 | O3 | 2.2894 | 1.4778 | | 3.2231 | 2.5548 | 2.5082 | 0.9714 | H4 | 1.0884 | 1.9904 | 3.2231 | | 1.7909 | 1.7868 | 3.7544 | H5 | 1.0899 | 2.0800 | 2.5548 | 1.7909 | | 1.7894 | 3.0311 | H6 | 1.0896 | 2.0745 | 2.5082 | 1.7868 | 1.7894 | | 3.3732 | H7 | 2.9289 | 1.8836 | 0.9714 | 3.7544 | 3.0311 | 3.3732 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
O3 |
104.148 |
|
O2 |
C1 |
H4 |
103.972 |
O2 |
C1 |
H5 |
110.948 |
|
O2 |
C1 |
H6 |
110.517 |
O2 |
O3 |
H7 |
98.421 |
|
H4 |
C1 |
H5 |
110.611 |
H4 |
C1 |
H6 |
110.255 |
|
H5 |
C1 |
H6 |
110.379 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability