All results from a given calculation for CF2O (Carbonic difluoride)
using model chemistry: CCSD/aug-cc-pVQZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C2V |
1A1 |
Energy calculated at CCSD/aug-cc-pVQZ
| hartrees |
Energy at 0K | -312.712558 |
Energy at 298.15K | |
HF Energy | -311.764213 |
Nuclear repulsion energy | 120.408163 |
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/aug-cc-pVQZ
Geometric Data calculated at CCSD/aug-cc-pVQZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
1.307 |
C2 |
0.000 |
0.000 |
0.140 |
F3 |
0.000 |
1.056 |
-0.628 |
F4 |
0.000 |
-1.056 |
-0.628 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
F3 |
F4 |
O1 | | 1.1674 | 2.2043 | 2.2043 |
C2 | 1.1674 | | 1.3054 | 1.3054 | F3 | 2.2043 | 1.3054 | | 2.1116 | F4 | 2.2043 | 1.3054 | 2.1116 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
F3 |
126.020 |
|
O1 |
C2 |
F4 |
126.020 |
F3 |
C2 |
F4 |
107.961 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability