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All results from a given calculation for C2H2F2 (Ethene, 1,2-difluoro-, (E)-)

using model chemistry: MP2/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP2/aug-cc-pVTZ
 hartrees
Energy at 0K-276.668724
Energy at 298.15K 
HF Energy-275.836180
Nuclear repulsion energy111.047374
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 MP2/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at MP2/aug-cc-pVTZ
ABC
1.91402 0.13415 0.12536

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.334 0.573 0.000
C2 0.334 -0.573 0.000
F3 0.334 1.738 0.000
F4 -0.334 -1.738 0.000
H5 -1.408 0.665 0.000
H6 1.408 -0.665 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.32631.34352.31081.07812.1375
C21.32632.31081.34352.13751.0781
F31.34352.31083.53982.04672.6321
F42.31081.34353.53982.63212.0467
H51.07812.13752.04672.63213.1151
H62.13751.07812.63212.04673.1151

picture of Ethene, 1,2-difluoro-, (E)- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 119.886 C1 C2 H6 125.171
C2 C1 F3 119.886 C2 C1 H5 125.171
F3 C1 H5 114.943 F4 C2 H6 114.943
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability