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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: QCISD(T)/aug-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(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-1194.991939
Energy at 298.15K-1194.992483
HF Energy-1193.701084
Nuclear repulsion energy352.587875
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(T)/aug-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 1784 1725        
2 A1 1041 1006        
3 A1 627 606        
4 A1 434 420        
5 A1 254 246        
6 A2 155 150        
7 B1 569 550        
8 B1 314 304        
9 B2 1343 1298        
10 B2 996 963        
11 B2 458 443        
12 B2 182 176        

Unscaled Zero Point Vibrational Energy (zpe) 4078.8 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 3943.4 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(T)/aug-cc-pVTZ
ABC
0.08538 0.07299 0.03935

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.096
C2 0.000 0.000 -0.239
F3 0.000 1.088 1.834
F4 0.000 -1.088 1.834
Cl5 0.000 1.477 -1.122
Cl6 0.000 -1.477 -1.122

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33431.31471.31472.66452.6645
C21.33432.34062.34061.72081.7208
F31.31472.34062.17572.98163.9134
F41.31472.34062.17573.91342.9816
Cl52.66451.72082.98163.91342.9531
Cl62.66451.72083.91342.98162.9531

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.900 C1 C2 Cl6 120.900
C2 C1 F3 124.160 C2 C1 F4 124.160
F3 C1 F4 111.680 Cl5 C2 Cl6 118.200
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability