All results from a given calculation for HCO (Formyl radical)
using model chemistry: CCSD=FULL/aug-cc-pVQZ
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=FULL/aug-cc-pVQZ
| hartrees |
Energy at 0K | -113.761619 |
Energy at 298.15K | |
HF Energy | -113.302838 |
Nuclear repulsion energy | 26.675160 |
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=FULL/aug-cc-pVQZ
Geometric Data calculated at CCSD=FULL/aug-cc-pVQZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.061 |
0.581 |
0.000 |
H2 |
-0.850 |
1.221 |
0.000 |
O3 |
0.061 |
-0.588 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
O3 |
C1 | | 1.1132 | 1.1688 |
H2 | 1.1132 | | 2.0255 | O3 | 1.1688 | 2.0255 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
O3 |
125.134 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability