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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: CCD/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 CCD/6-31G*
 hartrees
Energy at 0K-1194.392847
Energy at 298.15K-1194.393472
HF Energy-1193.514694
Nuclear repulsion energy352.380255
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 CCD/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 1865 1765 129.76      
2 A1 1075 1017 167.93      
3 A1 636 602 2.75      
4 A1 444 420 1.33      
5 A1 268 254 0.09      
6 A2 159 151 0.00      
7 B1 595 563 10.97      
8 B1 337 319 0.19      
9 B2 1411 1335 126.03      
10 B2 1042 987 108.48      
11 B2 469 443 0.40      
12 B2 193 183 2.69      

Unscaled Zero Point Vibrational Energy (zpe) 4246.4 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 4019.2 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 CCD/6-31G*
ABC
0.08526 0.07303 0.03934

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.094
C2 0.000 0.000 -0.237
F3 0.000 1.094 1.834
F4 0.000 -1.094 1.834
Cl5 0.000 1.475 -1.122
Cl6 0.000 -1.475 -1.122

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33081.32101.32102.66182.6618
C21.33082.34232.34231.72031.7203
F31.32102.34232.18822.98033.9165
F41.32102.34232.18823.91652.9803
Cl52.66181.72032.98033.91652.9508
Cl62.66181.72033.91652.98032.9508

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.949 C1 C2 Cl6 120.949
C2 C1 F3 124.083 C2 C1 F4 124.083
F3 C1 F4 111.833 Cl5 C2 Cl6 118.102
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability