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All results from a given calculation for C4F4 (tetrafluorcyclobutadiene)

using model chemistry: MP2/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4H 1A1G
Energy calculated at MP2/cc-pVTZ
 hartrees
Energy at 0K-550.726281
Energy at 298.15K 
HF Energy-549.144539
Nuclear repulsion energy354.288826
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 MP2/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at MP2/cc-pVTZ
ABC
0.07337 0.07337 0.03668

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is D4h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 1.014 0.000
C2 1.014 0.000 0.000
C3 0.000 -1.014 0.000
C4 -1.014 0.000 0.000
F5 0.000 2.323 0.000
F6 2.323 0.000 0.000
F7 0.000 -2.323 0.000
F8 -2.323 0.000 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 C4 F5 F6 F7 F8
C11.43402.02791.43401.30942.53493.33732.5349
C21.43401.43402.02792.53491.30942.53493.3373
C32.02791.43401.43403.33732.53491.30942.5349
C41.43402.02791.43402.53493.33732.53491.3094
F51.30942.53493.33732.53493.28574.64663.2857
F62.53491.30942.53493.33733.28573.28574.6466
F73.33732.53491.30942.53494.64663.28573.2857
F82.53493.33732.53491.30943.28574.64663.2857

picture of tetrafluorcyclobutadiene state 1 conformation 1
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