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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: QCISD(T)/aug-cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-1194.623244
Energy at 298.15K-1194.623730
HF Energy-1193.593109
Nuclear repulsion energy348.843443
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-pVDZ
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 1777 1738        
2 A1 1010 988        
3 A1 608 594        
4 A1 425 416        
5 A1 254 249        
6 A2 153 150        
7 B1 545 533        
8 B1 309 302        
9 B2 1306 1277        
10 B2 987 965        
11 B2 453 443        
12 B2 181 177        

Unscaled Zero Point Vibrational Energy (zpe) 4004.2 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 3915.3 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-pVDZ
ABC
0.08376 0.07137 0.03853

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.107
C2 0.000 0.000 -0.240
F3 0.000 1.103 1.855
F4 0.000 -1.103 1.855
Cl5 0.000 1.489 -1.135
Cl6 0.000 -1.489 -1.135

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.34741.33271.33272.69132.6913
C21.34742.36792.36791.73701.7370
F31.33272.36792.20593.01473.9569
F41.33272.36792.20593.95693.0147
Cl52.69131.73703.01473.95692.9778
Cl62.69131.73703.95693.01472.9778

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.998 C1 C2 Cl6 120.998
C2 C1 F3 124.144 C2 C1 F4 124.144
F3 C1 F4 111.711 Cl5 C2 Cl6 118.003
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability