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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-304.373357
Energy at 298.15K-304.373612
HF Energy-303.889575
Nuclear repulsion energy184.533759
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/LANL2DZ
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 1715 1652 85.05      
2 A1 930 896 135.82      
3 A1 547 527 3.99      
4 A1 384 370 2.40      
5 A1 246 236 0.11      
6 A2 145 140 0.00      
7 B1 521 502 13.26      
8 B1 312 301 0.62      
9 B2 1175 1132 120.03      
10 B2 906 872 80.54      
11 B2 427 411 0.41      
12 B2 175 168 4.25      

Unscaled Zero Point Vibrational Energy (zpe) 3741.8 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 3603.7 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/LANL2DZ
ABC
0.07836 0.06751 0.03626

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.122
C2 0.000 0.000 -0.234
F3 0.000 1.144 1.910
F4 0.000 -1.144 1.910
Cl5 0.000 1.538 -1.168
Cl6 0.000 -1.538 -1.168

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.35551.38901.38902.75812.7581
C21.35552.42982.42981.79941.7994
F31.38902.42982.28723.10294.0821
F41.38902.42982.28724.08213.1029
Cl52.75811.79943.10294.08213.0761
Cl62.75811.79944.08213.10293.0761

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 121.267 C1 C2 Cl6 121.267
C2 C1 F3 124.581 C2 C1 F4 124.581
F3 C1 F4 110.838 Cl5 C2 Cl6 117.466
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability