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

using model chemistry: CCSD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/6-31G(2df,p)
 hartrees
Energy at 0K-276.529788
Energy at 298.15K-276.532361
Nuclear repulsion energy 
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 CCSD/6-31G(2df,p)
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 3251 3074 6.34      
2 A1 1832 1732 245.35      
3 A1 1434 1356 1.73      
4 A1 970 917 65.25      
5 A1 565 534 4.91      
6 A2 746 706 0.00      
7 B1 843 797 68.21      
8 B1 662 626 1.73      
9 B2 3358 3175 0.31      
10 B2 1403 1326 202.34      
11 B2 991 937 11.27      
12 B2 442 418 1.31      

Unscaled Zero Point Vibrational Energy (zpe) 8248.7 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 7799.1 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 CCSD/6-31G(2df,p)
ABC
0.37086 0.35055 0.18021

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.370
C2 0.000 0.000 0.049
H3 0.000 0.935 1.895
H4 0.000 -0.935 1.895
F5 0.000 1.078 -0.683
F6 0.000 -1.078 -0.683

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.32091.07241.07242.31902.3190
C21.32092.06952.06951.30321.3032
H31.07242.06951.86982.58253.2712
H41.07242.06951.86983.27122.5825
F52.31901.30322.58253.27122.1561
F62.31901.30323.27122.58252.1561

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 124.187 C1 C2 F6 124.187
C2 C1 H3 119.334 C2 C1 H4 119.334
H3 C1 H4 121.331 F5 C2 F6 111.627
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability