All results from a given calculation for F2CCCF2 (tetrafluoroallene)
using model chemistry: QCISD/aug-cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
D2D |
1A1 |
Energy calculated at QCISD/aug-cc-pVTZ
| hartrees |
Energy at 0K | -512.935700 |
Energy at 298.15K | |
HF Energy | -511.455739 |
Nuclear repulsion energy | 284.598789 |
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 QCISD/aug-cc-pVTZ
Geometric Data calculated at QCISD/aug-cc-pVTZ
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 |
1.296 |
C3 |
0.000 |
0.000 |
-1.296 |
F4 |
0.000 |
1.073 |
2.054 |
F5 |
0.000 |
-1.073 |
2.054 |
F6 |
1.073 |
0.000 |
-2.054 |
F7 |
-1.073 |
0.000 |
-2.054 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
C1 | | 1.2963 | 1.2963 | 2.3179 | 2.3179 | 2.3179 | 2.3179 |
C2 | 1.2963 | | 2.5926 | 1.3141 | 1.3141 | 3.5185 | 3.5185 | C3 | 1.2963 | 2.5926 | | 3.5185 | 3.5185 | 1.3141 | 1.3141 | F4 | 2.3179 | 1.3141 | 3.5185 | | 2.1466 | 4.3803 | 4.3803 | F5 | 2.3179 | 1.3141 | 3.5185 | 2.1466 | | 4.3803 | 4.3803 | F6 | 2.3179 | 3.5185 | 1.3141 | 4.3803 | 4.3803 | | 2.1466 | F7 | 2.3179 | 3.5185 | 1.3141 | 4.3803 | 4.3803 | 2.1466 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
125.236 |
|
C1 |
C2 |
F5 |
125.236 |
C1 |
C3 |
F6 |
125.236 |
|
C1 |
C3 |
F7 |
125.236 |
C2 |
C1 |
C3 |
180.000 |
|
F4 |
C2 |
F5 |
109.528 |
F6 |
C3 |
F7 |
109.528 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability