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

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-238.759908
Energy at 298.15K 
HF Energy-238.016118
Nuclear repulsion energy77.618311
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
1.66193 0.35714 0.31204

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)
C1 0.000 0.000 0.501
H2 -0.908 0.000 1.099
H3 0.908 0.000 1.099
F4 0.000 1.095 -0.289
F5 0.000 -1.095 -0.289

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08701.08701.35031.3503
H21.08701.81541.98751.9875
H31.08701.81541.98751.9875
F41.35031.98751.98752.1896
F51.35031.98751.98752.1896

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 113.245 H2 C1 F4 108.787
H2 C1 F5 108.787 H3 C1 F4 108.787
H3 C1 F5 108.787 F4 C1 F5 108.339
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability