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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-1194.584871
Energy at 298.15K-1194.585527
HF Energy-1193.633964
Nuclear repulsion energy353.261364
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 MP2/6-311G**
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 1796 1707 161.37      
2 A1 1058 1005 180.34      
3 A1 641 609 2.75      
4 A1 447 425 0.77      
5 A1 272 258 0.32      
6 A2 158 150 0.00      
7 B1 603 573 11.02      
8 B1 332 316 0.20      
9 B2 1366 1298 153.93      
10 B2 1027 976 125.77      
11 B2 468 445 0.44      
12 B2 191 182 2.54      

Unscaled Zero Point Vibrational Energy (zpe) 4178.9 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 3970.8 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 MP2/6-311G**
ABC
0.08582 0.07320 0.03951

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.097
C2 0.000 0.000 -0.240
F3 0.000 1.088 1.831
F4 0.000 -1.088 1.831
Cl5 0.000 1.471 -1.120
Cl6 0.000 -1.471 -1.120

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33771.31231.31232.66162.6616
C21.33772.33962.33961.71461.7146
F31.31232.33962.17632.97613.9066
F41.31232.33962.17633.90662.9761
Cl52.66161.71462.97613.90662.9429
Cl62.66161.71463.90662.97612.9429

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.885 C1 C2 Cl6 120.885
C2 C1 F3 123.981 C2 C1 F4 123.981
F3 C1 F4 112.038 Cl5 C2 Cl6 118.230
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability