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

using model chemistry: MP2/CEP-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/CEP-31G*
 hartrees
Energy at 0K-60.389721
Energy at 298.15K-60.392100
HF Energy-59.827976
Nuclear repulsion energy63.697450
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/CEP-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 3250 3086 2.38      
2 A1 1786 1696 259.54      
3 A1 1421 1349 4.48      
4 A1 926 879 75.48      
5 A1 538 510 5.45      
6 A2 710 674 0.00      
7 B1 716 680 91.65      
8 B1 575 546 8.95      
9 B2 3366 3195 0.31      
10 B2 1325 1258 271.14      
11 B2 952 904 12.83      
12 B2 416 395 0.95      

Unscaled Zero Point Vibrational Energy (zpe) 7989.8 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 7585.5 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/CEP-31G*
ABC
0.35549 0.33261 0.17183

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.421
C2 0.000 0.000 0.060
H3 0.000 0.953 1.951
H4 0.000 -0.953 1.951
F5 0.000 1.095 -0.710
F6 0.000 -1.095 -0.710

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.36101.09041.09042.39632.3963
C21.36102.11792.11791.33911.3391
H31.09042.11791.90542.66563.3585
H41.09042.11791.90543.35852.6656
F52.39631.33912.66563.35852.1908
F62.39631.33913.35852.66562.1908

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 125.115 C1 C2 F6 125.115
C2 C1 H3 119.109 C2 C1 H4 119.109
H3 C1 H4 121.782 F5 C2 F6 109.771
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability