All results from a given calculation for FCO (Carbonyl fluoride)
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 | -212.962259 |
| Energy at 298.15K | |
| HF Energy | -212.213156 |
| Nuclear repulsion energy | 60.727230 |
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) |
| F1 |
-1.009 |
-0.429 |
0.000 |
| C2 |
0.000 |
0.415 |
0.000 |
| O3 |
1.135 |
0.172 |
0.000 |
Atom - Atom Distances (Å)
| |
F1 |
C2 |
O3 |
| F1 | | 1.3150 | 2.2264 |
C2 | 1.3150 | | 1.1607 | O3 | 2.2264 | 1.1607 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| F1 |
C2 |
O3 |
128.026 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability