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All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: CCSD(T)/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)/6-31G(2df,p)
 hartrees
Energy at 0K-1156.735463
Energy at 298.15K 
HF Energy-1155.709584
Nuclear repulsion energy304.360030
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 CCSD(T)/6-31G(2df,p)
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 1166 1166        
2 A1 678 678        
3 A1 463 463        
4 A1 262 262        
5 A2 325 325        
6 B1 925 925        
7 B1 442 442        
8 B2 1253 1253        
9 B2 438 438        

Unscaled Zero Point Vibrational Energy (zpe) 2975.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2975.7 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 CCSD(T)/6-31G(2df,p)
ABC
0.13770 0.08731 0.07397

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.344
F2 0.000 1.074 1.117
F3 0.000 -1.074 1.117
Cl4 1.461 0.000 -0.652
Cl5 -1.461 0.000 -0.652

Atom - Atom Distances (Å)
  C1 F2 F3 Cl4 Cl5
C11.32301.32301.76861.7686
F21.32302.14732.53362.5336
F31.32302.14732.53362.5336
Cl41.76862.53362.53362.9219
Cl51.76862.53362.53362.9219

picture of difluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 108.492 F2 C1 Cl4 109.227
F2 C1 Cl5 109.227 F3 C1 Cl4 109.227
F3 C1 Cl5 109.227 Cl4 C1 Cl5 111.390
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability