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All results from a given calculation for CH2F2 (Methane, difluoro-)

using model chemistry: CCSD=FULL/aug-cc-pCVTZ

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=FULL/aug-cc-pCVTZ
 hartrees
Energy at 0K-238.869517
Energy at 298.15K 
HF Energy-238.000180
Nuclear repulsion energy77.556011
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/aug-cc-pCVTZ
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/aug-cc-pCVTZ
ABC
1.65791 0.35669 0.31156

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.502
H2 -0.908 0.000 1.100
H3 0.908 0.000 1.100
F4 0.000 1.095 -0.290
F5 0.000 -1.095 -0.290

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08691.08691.35171.3517
H21.08691.81571.98881.9888
H31.08691.81571.98881.9888
F41.35171.98881.98882.1910
F51.35171.98881.98882.1910

picture of Methane, difluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 113.276 H2 C1 F4 108.794
H2 C1 F5 108.794 H3 C1 F4 108.794
H3 C1 F5 108.794 F4 C1 F5 108.277
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability