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

using model chemistry: CCSD/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-312.712558
Energy at 298.15K 
HF Energy-311.764213
Nuclear repulsion energy120.408163
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/aug-cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at CCSD/aug-cc-pVQZ
ABC
0.39799 0.39648 0.19862

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.307
C2 0.000 0.000 0.140
F3 0.000 1.056 -0.628
F4 0.000 -1.056 -0.628

Atom - Atom Distances (Å)
  O1 C2 F3 F4
O11.16742.20432.2043
C21.16741.30541.3054
F32.20431.30542.1116
F42.20431.30542.1116

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 126.020 O1 C2 F4 126.020
F3 C2 F4 107.961
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability