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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: QCISD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-1194.908731
Energy at 298.15K-1194.909379
HF Energy-1193.697807
Nuclear repulsion energy353.597420
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/cc-pVTZ
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 1834 1752 170.51      
2 A1 1068 1020 173.83      
3 A1 642 614 3.45      
4 A1 443 424 0.89      
5 A1 260 248 0.09      
6 A2 159 152 0.00      
7 B1 612 584 6.51      
8 B1 331 317 0.01      
9 B2 1388 1326 137.01      
10 B2 1020 975 108.27      
11 B2 468 447 0.32      
12 B2 189 180 2.24      

Unscaled Zero Point Vibrational Energy (zpe) 4206.6 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 4019.4 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/cc-pVTZ
ABC
0.08583 0.07339 0.03956

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVTZ

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 -0.235
F3 0.000 1.082 1.828
F4 0.000 -1.082 1.828
Cl5 0.000 1.474 -1.120
Cl6 0.000 -1.474 -1.120

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.32801.30831.30832.65882.6588
C21.32802.32972.32971.71901.7190
F31.30832.32972.16462.97403.9018
F41.30832.32972.16463.90182.9740
Cl52.65881.71902.97403.90182.9474
Cl62.65881.71903.90182.97402.9474

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.987 C1 C2 Cl6 120.987
C2 C1 F3 124.184 C2 C1 F4 124.184
F3 C1 F4 111.632 Cl5 C2 Cl6 118.027
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability