return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: QCISD/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 QCISD/6-311G*
 hartrees
Energy at 0K-1194.614202
Energy at 298.15K-1194.614845
HF Energy-1193.634269
Nuclear repulsion energy352.658395
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/6-311G*
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 1827 1750 166.44      
2 A1 1061 1015 184.32      
3 A1 639 612 2.99      
4 A1 445 426 0.81      
5 A1 270 258 0.28      
6 A2 158 152 0.00      
7 B1 608 582 11.82      
8 B1 334 320 0.03      
9 B2 1379 1320 144.63      
10 B2 1024 980 119.57      
11 B2 467 447 0.50      
12 B2 191 183 2.70      

Unscaled Zero Point Vibrational Energy (zpe) 4201.1 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 4022.2 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/6-311G*
ABC
0.08551 0.07292 0.03936

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.098
C2 0.000 0.000 -0.235
F3 0.000 1.087 1.834
F4 0.000 -1.087 1.834
Cl5 0.000 1.476 -1.123
Cl6 0.000 -1.476 -1.123

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33321.31241.31242.66702.6670
C21.33322.33702.33701.72231.7223
F31.31242.33702.17342.98293.9130
F41.31242.33702.17343.91302.9829
Cl52.66701.72232.98293.91302.9511
Cl62.66701.72233.91302.98292.9511

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 121.052 C1 C2 Cl6 121.052
C2 C1 F3 124.102 C2 C1 F4 124.102
F3 C1 F4 111.796 Cl5 C2 Cl6 117.896
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability