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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: MP2=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 MP2=FULL/cc-pVDZ
 hartrees
Energy at 0K-1194.492954
Energy at 298.15K-1194.493575
HF Energy-1193.572475
Nuclear repulsion energy351.580136
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=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 1806 1716 152.53      
2 A1 1053 1001 179.75      
3 A1 637 606 3.29      
4 A1 442 420 0.77      
5 A1 261 248 0.11      
6 A2 159 151 0.00      
7 B1 604 574 9.63      
8 B1 328 311 0.09      
9 B2 1377 1309 149.34      
10 B2 1022 972 119.23      
11 B2 466 443 0.43      
12 B2 186 177 2.45      

Unscaled Zero Point Vibrational Energy (zpe) 4170.6 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 3963.8 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 MP2=FULL/cc-pVDZ
ABC
0.08481 0.07264 0.03913

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.102
C2 0.000 0.000 -0.243
F3 0.000 1.092 1.838
F4 0.000 -1.092 1.838
Cl5 0.000 1.481 -1.125
Cl6 0.000 -1.481 -1.125

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.34521.31691.31692.67422.6742
C21.34522.35032.35031.72361.7236
F31.31692.35032.18392.98803.9241
F41.31692.35032.18393.92412.9880
Cl52.67421.72362.98803.92412.9627
Cl62.67421.72363.92412.98802.9627

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.748 C1 C2 Cl6 120.748
C2 C1 F3 123.984 C2 C1 F4 123.984
F3 C1 F4 112.032 Cl5 C2 Cl6 118.504
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability