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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: MP2/aug-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 MP2/aug-cc-pVDZ
 hartrees
Energy at 0K-1194.558151
Energy at 298.15K-1194.558703
HF Energy-1193.594048
Nuclear repulsion energy350.357149
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 MP2/aug-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 1783 1710 133.72      
2 A1 1023 981 165.92      
3 A1 618 593 2.45      
4 A1 433 415 1.27      
5 A1 259 248 0.21      
6 A2 157 150 0.00      
7 B1 571 547 5.40      
8 B1 317 304 0.00      
9 B2 1311 1257 141.10      
10 B2 1007 965 120.95      
11 B2 460 441 0.15      
12 B2 183 175 2.24      

Unscaled Zero Point Vibrational Energy (zpe) 4060.8 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 3894.3 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 MP2/aug-cc-pVDZ
ABC
0.08453 0.07199 0.03888

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.103
C2 0.000 0.000 -0.243
F3 0.000 1.101 1.847
F4 0.000 -1.101 1.847
Cl5 0.000 1.481 -1.130
Cl6 0.000 -1.481 -1.130

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.34611.32881.32882.67892.6789
C21.34612.36262.36261.72591.7259
F31.32882.36262.20133.00093.9403
F41.32882.36262.20133.94033.0009
Cl52.67891.72593.00093.94032.9619
Cl62.67891.72593.94033.00092.9619

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.897 C1 C2 Cl6 120.897
C2 C1 F3 124.072 C2 C1 F4 124.072
F3 C1 F4 111.856 Cl5 C2 Cl6 118.207
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability