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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: MP3=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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-1194.422924
Energy at 298.15K-1194.423574
HF Energy-1193.515177
Nuclear repulsion energy353.024715
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/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 1870 1755 135.59      
2 A1 1082 1015 173.04      
3 A1 640 601 2.91      
4 A1 447 419 1.16      
5 A1 270 253 0.11      
6 A2 161 151 0.00      
7 B1 606 569 11.37      
8 B1 340 319 0.14      
9 B2 1420 1333 127.63      
10 B2 1044 980 112.60      
11 B2 472 443 0.46      
12 B2 194 182 2.71      

Unscaled Zero Point Vibrational Energy (zpe) 4272.5 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 4008.8 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 MP3=FULL/6-31G*
ABC
0.08553 0.07332 0.03948

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.092
C2 0.000 0.000 -0.237
F3 0.000 1.092 1.830
F4 0.000 -1.092 1.830
Cl5 0.000 1.473 -1.120
Cl6 0.000 -1.473 -1.120

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.32881.31771.31772.65752.6575
C21.32882.33752.33751.71761.7176
F31.31772.33752.18312.97453.9090
F41.31772.33752.18313.90902.9745
Cl52.65751.71762.97453.90902.9467
Cl62.65751.71763.90902.97452.9467

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.933 C1 C2 Cl6 120.933
C2 C1 F3 124.068 C2 C1 F4 124.068
F3 C1 F4 111.864 Cl5 C2 Cl6 118.134
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability