All results from a given calculation for H2COO (Dioxymethyl radical)
using model chemistry: CCSD(T)/6-311+G(3df,2p)
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS |
2A' |
Energy calculated at CCSD(T)/6-311+G(3df,2p)
| hartrees |
Energy at 0K | -189.314185 |
Energy at 298.15K | |
HF Energy | -188.624448 |
Nuclear repulsion energy | 69.996488 |
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 CCSD(T)/6-311+G(3df,2p)
Geometric Data calculated at CCSD(T)/6-311+G(3df,2p)
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.467 |
0.000 |
C2 |
1.068 |
-0.223 |
0.000 |
H3 |
0.991 |
-1.304 |
0.000 |
H4 |
1.982 |
0.354 |
0.000 |
O5 |
-1.173 |
-0.181 |
0.000 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
H3 |
H4 |
O5 |
O1 | | 1.2717 | 2.0298 | 1.9854 | 1.3401 |
C2 | 1.2717 | | 1.0840 | 1.0809 | 2.2411 | H3 | 2.0298 | 1.0840 | | 1.9318 | 2.4375 | H4 | 1.9854 | 1.0809 | 1.9318 | | 3.1999 | O5 | 1.3401 | 2.2411 | 2.4375 | 3.1999 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
H3 |
118.784 |
|
O1 |
C2 |
H4 |
114.877 |
C2 |
O1 |
O5 |
118.182 |
|
H3 |
C2 |
H4 |
126.340 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability