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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-276.365649
Energy at 298.15K-276.368091
HF Energy-275.736879
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(T)/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 3227 3104        
2 A1 1798 1730        
3 A1 1431 1376        
4 A1 937 901        
5 A1 536 516        
6 A2 723 696        
7 B1 781 752        
8 B1 589 567        
9 B2 3328 3202        
10 B2 1369 1317        
11 B2 977 940        
12 B2 429 412        

Unscaled Zero Point Vibrational Energy (zpe) 8061.9 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 7756.4 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 CCSD(T)/6-31G*
ABC
0.35793 0.34310 0.17518

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.394
C2 0.000 0.000 0.065
H3 0.000 0.940 1.933
H4 0.000 -0.940 1.933
F5 0.000 1.092 -0.701
F6 0.000 -1.092 -0.701

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.32911.08331.08332.36232.3623
C21.32912.09132.09131.33371.3337
H31.08332.09131.87912.63833.3264
H41.08332.09131.87913.32642.6383
F52.36231.33372.63833.32642.1842
F62.36231.33373.32642.63832.1842

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 125.031 C1 C2 F6 125.031
C2 C1 H3 119.849 C2 C1 H4 119.849
H3 C1 H4 120.302 F5 C2 F6 109.937
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability