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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: QCISD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-31+G**
 hartrees
Energy at 0K-1194.427627
Energy at 298.15K-1194.428176
HF Energy-1193.523298
Nuclear repulsion energy351.477625
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 QCISD/6-31+G**
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 1831 1731 136.46      
2 A1 1046 989 175.17      
3 A1 625 591 2.75      
4 A1 438 414 1.62      
5 A1 266 252 0.23      
6 A2 154 146 0.00      
7 B1 556 526 8.89      
8 B1 314 297 0.08      
9 B2 1346 1273 148.22      
10 B2 1026 970 114.98      
11 B2 458 433 0.29      
12 B2 190 180 2.77      

Unscaled Zero Point Vibrational Energy (zpe) 4125.3 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 3900.1 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 QCISD/6-31+G**
ABC
0.08494 0.07260 0.03914

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.093
C2 0.000 0.000 -0.241
F3 0.000 1.098 1.841
F4 0.000 -1.098 1.841
Cl5 0.000 1.477 -1.125
Cl6 0.000 -1.477 -1.125

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33341.32861.32862.66452.6645
C21.33342.35332.35331.72161.7216
F31.32862.35332.19622.98953.9276
F41.32862.35332.19623.92762.9895
Cl52.66451.72162.98953.92762.9547
Cl62.66451.72163.92762.98952.9547

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.895 C1 C2 Cl6 120.895
C2 C1 F3 124.261 C2 C1 F4 124.261
F3 C1 F4 111.478 Cl5 C2 Cl6 118.210
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability