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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: MP3=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/cc-pVDZ
 hartrees
Energy at 0K-1194.512430
Energy at 298.15K-1194.513087
HF Energy-1193.573409
Nuclear repulsion energy351.722449
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 MP3=FULL/cc-pVDZ
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 1856 1745 157.17      
2 A1 1071 1007 193.05      
3 A1 644 605 3.76      
4 A1 445 418 0.84      
5 A1 262 246 0.10      
6 A2 161 151 0.00      
7 B1 621 584 11.05      
8 B1 333 313 0.00      
9 B2 1413 1328 145.95      
10 B2 1026 965 113.60      
11 B2 470 442 0.51      
12 B2 188 177 2.70      

Unscaled Zero Point Vibrational Energy (zpe) 4243.7 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 3990.3 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 MP3=FULL/cc-pVDZ
ABC
0.08479 0.07269 0.03914

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.101
C2 0.000 0.000 -0.237
F3 0.000 1.087 1.837
F4 0.000 -1.087 1.837
Cl5 0.000 1.484 -1.125
Cl6 0.000 -1.484 -1.125

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33801.31251.31252.67502.6750
C21.33802.34142.34141.72901.7290
F31.31252.34142.17372.98823.9216
F41.31252.34142.17373.92162.9882
Cl52.67501.72902.98823.92162.9673
Cl62.67501.72903.92162.98822.9673

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.898 C1 C2 Cl6 120.898
C2 C1 F3 124.100 C2 C1 F4 124.100
F3 C1 F4 111.799 Cl5 C2 Cl6 118.204
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability