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

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 C2V 1A1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-276.496374
Energy at 298.15K-276.498906
HF Energy-275.815107
Nuclear repulsion energy117.631438
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 A1 3248 3086 7.00      
2 A1 1788 1699 281.18      
3 A1 1425 1354 3.13      
4 A1 947 900 70.71      
5 A1 558 530 5.38      
6 A2 734 697 0.00      
7 B1 794 755 81.06      
8 B1 647 615 2.46      
9 B2 3364 3197 0.45      
10 B2 1350 1283 245.59      
11 B2 973 924 14.91      
12 B2 439 417 1.48      

Unscaled Zero Point Vibrational Energy (zpe) 8133.2 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 7728.1 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**
ABC
0.36497 0.34792 0.17812

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.387
C2 0.000 0.000 0.061
H3 0.000 0.940 1.915
H4 0.000 -0.940 1.915
F5 0.000 1.081 -0.695
F6 0.000 -1.081 -0.695

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.32571.07871.07872.34572.3457
C21.32572.07922.07921.31921.3192
H31.07872.07921.88052.61433.3016
H41.07872.07921.88053.30162.6143
F52.34571.31922.61433.30162.1621
F62.34571.31923.30162.61432.1621

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 124.966 C1 C2 F6 124.966
C2 C1 H3 119.350 C2 C1 H4 119.350
H3 C1 H4 121.300 F5 C2 F6 110.068
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability