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All results from a given calculation for C2F2 (difluoroacetylene)

using model chemistry: MP2/6-311G*

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 MP2/6-311G*
 hartrees
Energy at 0K-275.197954
Energy at 298.15K-275.196890
HF Energy-274.532451
Nuclear repulsion energy94.663050
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 MP2/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 2512 2387 0.00      
2 Σg 784 746 0.00      
3 Σu 1381 1312 316.23      
4 Πg 323 306 0.00      
4 Πg 323 306 0.00      
5 Πu 291 277 0.30      
5 Πu 291 277 0.30      

Unscaled Zero Point Vibrational Energy (zpe) 2952.3 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 2805.6 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/6-311G*
B
0.11725

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.599
C2 0.000 0.000 -0.599
F3 0.000 0.000 1.886
F4 0.000 0.000 -1.886

Atom - Atom Distances (Å)
  C1 C2 F3 F4
C11.19721.28752.4848
C21.19722.48481.2875
F31.28752.48483.7723
F42.48481.28753.7723

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