All results from a given calculation for F2CCCF2 (tetrafluoroallene)
using model chemistry: CCSD=FULL/Def2TZVPP
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
D2D |
1A1 |
Energy calculated at CCSD=FULL/Def2TZVPP
| | hartrees |
| Energy at 0K | -513.050285 |
| Energy at 298.15K | |
| HF Energy | -511.477297 |
| Nuclear repulsion energy | 285.320586 |
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/Def2TZVPP
Geometric Data calculated at CCSD=FULL/Def2TZVPP
Point Group is D2d
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
0.000 |
| C2 |
0.000 |
0.000 |
1.294 |
| C3 |
0.000 |
0.000 |
-1.294 |
| F4 |
0.000 |
1.071 |
2.049 |
| F5 |
0.000 |
-1.071 |
2.049 |
| F6 |
1.071 |
0.000 |
-2.049 |
| F7 |
-1.071 |
0.000 |
-2.049 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
| C1 | | 1.2941 | 1.2941 | 2.3120 | 2.3120 | 2.3120 | 2.3120 |
C2 | 1.2941 | | 2.5882 | 1.3101 | 1.3101 | 3.5104 | 3.5104 | C3 | 1.2941 | 2.5882 | | 3.5104 | 3.5104 | 1.3101 | 1.3101 | F4 | 2.3120 | 1.3101 | 3.5104 | | 2.1415 | 4.3689 | 4.3689 | F5 | 2.3120 | 1.3101 | 3.5104 | 2.1415 | | 4.3689 | 4.3689 | F6 | 2.3120 | 3.5104 | 1.3101 | 4.3689 | 4.3689 | | 2.1415 | F7 | 2.3120 | 3.5104 | 1.3101 | 4.3689 | 4.3689 | 2.1415 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
F4 |
125.186 |
|
C1 |
C2 |
F5 |
125.186 |
| C1 |
C3 |
F6 |
125.186 |
|
C1 |
C3 |
F7 |
125.186 |
| C2 |
C1 |
C3 |
180.000 |
|
F4 |
C2 |
F5 |
109.628 |
| F6 |
C3 |
F7 |
109.628 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability