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All results from a given calculation for CF2O (Carbonic difluoride)

using model chemistry: CCSD(T)/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)/Def2TZVPP
 hartrees
Energy at 0K-312.654538
Energy at 298.15K 
HF Energy-311.753346
Nuclear repulsion energy119.623431
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)/Def2TZVPP
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/Def2TZVPP
ABC
0.39354 0.39065 0.19604

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.317
C2 0.000 0.000 0.142
F3 0.000 1.062 -0.632
F4 0.000 -1.062 -0.632

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.17512.21972.2197
C21.17511.31411.3141
F32.21971.31412.1235
F42.21971.31412.1235

picture of Carbonic difluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 F3 126.098 O1 C2 F4 126.098
F3 C2 F4 107.803
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability