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

using model chemistry: CCSD=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 CCSD=FULL/6-31G*
 hartrees
Energy at 0K-276.362260
Energy at 298.15K-276.364762
HF Energy-275.737904
Nuclear repulsion energy117.101059
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=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 3244 3081 4.22      
2 A1 1836 1744 226.45      
3 A1 1445 1372 2.26      
4 A1 954 906 71.02      
5 A1 545 517 5.32      
6 A2 739 702 0.00      
7 B1 822 780 78.85      
8 B1 616 585 5.30      
9 B2 3344 3176 0.00      
10 B2 1390 1320 214.90      
11 B2 991 941 12.80      
12 B2 439 417 1.11      

Unscaled Zero Point Vibrational Energy (zpe) 8181.4 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 7770.7 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=FULL/6-31G*
ABC
0.36062 0.34597 0.17657

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.376
C2 0.000 0.000 0.050
H3 0.000 0.936 1.906
H4 0.000 -0.936 1.906
F5 0.000 1.092 -0.687
F6 0.000 -1.092 -0.687

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.32571.07561.07562.33412.3341
C21.32572.07822.07821.31771.3177
H31.07562.07821.87212.59733.2917
H41.07562.07821.87213.29172.5973
F52.33411.31772.59733.29172.1845
F62.33411.31773.29172.59732.1845

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 124.015 C1 C2 F6 124.015
C2 C1 H3 119.511 C2 C1 H4 119.511
H3 C1 H4 120.979 F5 C2 F6 111.971
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability