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All results from a given calculation for C2F2 (difluoroacetylene)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-275.041265
Energy at 298.15K 
HF Energy-274.456316
Nuclear repulsion energy94.291625
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 MP3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
B
0.11644

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.595
C2 0.000 0.000 -0.595
F3 0.000 0.000 1.892
F4 0.000 0.000 -1.892

Atom - Atom Distances (Å)
  C1 C2 F3 F4
C11.19021.29712.4873
C21.19022.48731.2971
F31.29712.48733.7844
F42.48731.29713.7844

picture of difluoroacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 180.000 C2 C1 F3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability