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

using model chemistry: MP2=FULL/6-31G**

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=FULL/6-31G**
 hartrees
Energy at 0K-276.360105
Energy at 298.15K-276.362611
HF Energy-275.741758
Nuclear repulsion energy117.155664
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=FULL/6-31G**
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 3309 3092 6.40      
2 A1 1822 1703 234.34      
3 A1 1455 1359 4.04      
4 A1 951 889 63.79      
5 A1 544 508 5.05      
6 A2 743 694 0.00      
7 B1 795 743 76.61      
8 B1 627 586 6.50      
9 B2 3427 3202 0.29      
10 B2 1375 1285 219.54      
11 B2 985 921 13.73      
12 B2 437 408 1.30      

Unscaled Zero Point Vibrational Energy (zpe) 8234.6 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 7694.4 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=FULL/6-31G**
ABC
0.36012 0.34672 0.17665

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.388
C2 0.000 0.000 0.065
H3 0.000 0.935 1.917
H4 0.000 -0.935 1.917
F5 0.000 1.089 -0.697
F6 0.000 -1.089 -0.697

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.32321.07381.07382.35242.3524
C21.32322.07432.07431.32901.3290
H31.07382.07431.86932.61843.3055
H41.07382.07431.86933.30552.6184
F52.35241.32902.61843.30552.1777
F62.35241.32903.30552.61842.1777

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 124.985 C1 C2 F6 124.985
C2 C1 H3 119.493 C2 C1 H4 119.493
H3 C1 H4 121.013 F5 C2 F6 110.029
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability