All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)
using model chemistry: CCSD(T)/aug-cc-pVDZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
D4H |
1A1G |
Energy calculated at CCSD(T)/aug-cc-pVDZ
| hartrees |
Energy at 0K | -550.385047 |
Energy at 298.15K | |
HF Energy | -549.000186 |
Nuclear repulsion energy | 349.197412 |
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(T)/aug-cc-pVDZ
Geometric Data calculated at CCSD(T)/aug-cc-pVDZ
Point Group is D4h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
1.028 |
0.000 |
C2 |
1.028 |
0.000 |
0.000 |
C3 |
0.000 |
-1.028 |
0.000 |
C4 |
-1.028 |
0.000 |
0.000 |
F5 |
0.000 |
2.357 |
0.000 |
F6 |
2.357 |
0.000 |
0.000 |
F7 |
0.000 |
-2.357 |
0.000 |
F8 |
-2.357 |
0.000 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
F5 |
F6 |
F7 |
F8 |
C1 | | 1.4531 | 2.0550 | 1.4531 | 1.3298 | 2.5715 | 3.3848 | 2.5715 |
C2 | 1.4531 | | 1.4531 | 2.0550 | 2.5715 | 1.3298 | 2.5715 | 3.3848 | C3 | 2.0550 | 1.4531 | | 1.4531 | 3.3848 | 2.5715 | 1.3298 | 2.5715 | C4 | 1.4531 | 2.0550 | 1.4531 | | 2.5715 | 3.3848 | 2.5715 | 1.3298 | F5 | 1.3298 | 2.5715 | 3.3848 | 2.5715 | | 3.3337 | 4.7146 | 3.3337 | F6 | 2.5715 | 1.3298 | 2.5715 | 3.3848 | 3.3337 | | 3.3337 | 4.7146 | F7 | 3.3848 | 2.5715 | 1.3298 | 2.5715 | 4.7146 | 3.3337 | | 3.3337 | F8 | 2.5715 | 3.3848 | 2.5715 | 1.3298 | 3.3337 | 4.7146 | 3.3337 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
90.000 |
|
C1 |
C2 |
F6 |
135.000 |
C1 |
C4 |
C3 |
90.000 |
|
C1 |
C4 |
F8 |
135.000 |
C2 |
C1 |
C4 |
90.000 |
|
C2 |
C1 |
F5 |
135.000 |
C2 |
C3 |
C4 |
90.000 |
|
C2 |
C3 |
F7 |
135.000 |
C3 |
C2 |
F6 |
135.000 |
|
C3 |
C4 |
F8 |
135.000 |
C4 |
C1 |
F5 |
135.000 |
|
C4 |
C3 |
F7 |
135.000 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability