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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 energy285.320586
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
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/Def2TZVPP
ABC
0.19348 0.04185 0.04185

See section I.F.4 to change rotational constant units
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
C11.29411.29412.31202.31202.31202.3120
C21.29412.58821.31011.31013.51043.5104
C31.29412.58823.51043.51041.31011.3101
F42.31201.31013.51042.14154.36894.3689
F52.31201.31013.51042.14154.36894.3689
F62.31203.51041.31014.36894.36892.1415
F72.31203.51041.31014.36894.36892.1415

picture of tetrafluoroallene state 1 conformation 1
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