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All results from a given calculation for CH2CF2 (Ethene, 1,1-difluoro-)

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K-0.126835
HF Energy-0.126835
Nuclear repulsion energy94.006317
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 PM3
Rotational Constants (cm-1) from geometry optimized at PM3
ABC
0.37372 0.32936 0.17507

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.414
C2 0.000 0.000 0.077
H3 0.000 0.919 1.990
H4 0.000 -0.919 1.990
F5 0.000 1.069 -0.718
F6 0.000 -1.069 -0.718

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.33661.08481.08482.38492.3849
C21.33662.12182.12181.33231.3323
H31.08482.12181.83892.71183.3593
H41.08482.12181.83893.35932.7118
F52.38491.33232.71183.35932.1376
F62.38491.33233.35932.71182.1376

picture of Ethene, 1,1-difluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 126.660 C1 C2 F6 126.660
C2 C1 H3 122.051 C2 C1 H4 122.051
H3 C1 H4 115.898 F5 C2 F6 106.681
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability