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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-1194.243103
Energy at 298.15K-1194.243877
HF Energy-1193.516389
Nuclear repulsion energy354.840454
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 CID/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 1937 1789 190.14      
2 A1 1118 1033 192.85      
3 A1 662 612 3.39      
4 A1 461 425 0.97      
5 A1 276 255 0.08      
6 A2 167 154 0.00      
7 B1 662 612 15.32      
8 B1 356 329 0.16      
9 B2 1463 1352 139.63      
10 B2 1079 997 113.90      
11 B2 488 451 0.47      
12 B2 200 184 2.82      

Unscaled Zero Point Vibrational Energy (zpe) 4434.1 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 4095.8 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 CID/6-31G*
ABC
0.08641 0.07400 0.03986

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.087
C2 0.000 0.000 -0.232
F3 0.000 1.082 1.821
F4 0.000 -1.082 1.821
Cl5 0.000 1.467 -1.115
Cl6 0.000 -1.467 -1.115

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.31861.30771.30772.64602.6460
C21.31862.32082.32081.71271.7127
F31.30772.32082.16382.96163.8886
F41.30772.32082.16383.88862.9616
Cl52.64601.71272.96163.88862.9349
Cl62.64601.71273.88862.96162.9349

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 121.042 C1 C2 Cl6 121.042
C2 C1 F3 124.175 C2 C1 F4 124.175
F3 C1 F4 111.650 Cl5 C2 Cl6 117.915
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability