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

using model chemistry: MP2/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/cc-pVTZ
 hartrees
Energy at 0K-276.665748
Energy at 298.15K-276.668295
HF Energy-275.849632
Nuclear repulsion energy117.908222
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/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3249 3085 8.11      
2 A1 1786 1696 282.37      
3 A1 1425 1353 3.17      
4 A1 950 902 66.06      
5 A1 559 531 4.87      
6 A2 732 695 0.00      
7 B1 815 773 74.95      
8 B1 648 615 0.67      
9 B2 3363 3193 1.35      
10 B2 1351 1283 227.23      
11 B2 973 924 16.03      
12 B2 442 419 0.97      

Unscaled Zero Point Vibrational Energy (zpe) 8145.9 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 7734.5 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/cc-pVTZ
ABC
0.36709 0.34922 0.17897

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.375
C2 0.000 0.000 0.049
H3 0.000 0.934 1.896
H4 0.000 -0.934 1.896
F5 0.000 1.082 -0.685
F6 0.000 -1.082 -0.685

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.32551.06951.06952.32662.3266
C21.32552.06972.06971.30741.3074
H31.06952.06971.86732.58573.2750
H41.06952.06971.86733.27502.5857
F52.32661.30742.58573.27502.1632
F62.32661.30743.27502.58572.1632

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 124.177 C1 C2 F6 124.177
C2 C1 H3 119.192 C2 C1 H4 119.192
H3 C1 H4 121.616 F5 C2 F6 111.647
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability