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

using model chemistry: CCSD=FULL/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=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-238.854065
Energy at 298.15K 
HF Energy-238.016368
Nuclear repulsion energy77.803253
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-pVQZ
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/aug-cc-pVQZ
ABC
1.66995 0.35885 0.31352

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.500
H2 -0.905 0.000 1.098
H3 0.905 0.000 1.098
F4 0.000 1.092 -0.289
F5 0.000 -1.092 -0.289

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08501.08501.34691.3469
H21.08501.81011.98361.9836
H31.08501.81011.98361.9836
F41.34691.98361.98362.1844
F51.34691.98361.98362.1844

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 113.057 H2 C1 F4 108.829
H2 C1 F5 108.829 H3 C1 F4 108.829
H3 C1 F5 108.829 F4 C1 F5 108.368
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability