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All results from a given calculation for CF2Cl2 (difluorodichloromethane)

using model chemistry: CCSD(T)=FULL/cc-pCVTZ

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)=FULL/cc-pCVTZ
 hartrees
Energy at 0K-1157.818844
Energy at 298.15K 
HF Energy-1155.859692
Nuclear repulsion energy304.691099
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)=FULL/cc-pCVTZ
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 1141 1103        
2 A1 677 654        
3 A1 463 447        
4 A1 264 255        
5 A2 325 314        
6 B1 928 896        
7 B1 443 428        
8 B2 1209 1168        
9 B2 442 427        

Unscaled Zero Point Vibrational Energy (zpe) 2945.9 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 2846.7 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)=FULL/cc-pCVTZ
ABC
0.13746 0.08778 0.07428

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.338
F2 0.000 1.075 1.120
F3 0.000 -1.075 1.120
Cl4 1.456 0.000 -0.652
Cl5 -1.456 0.000 -0.652

Atom - Atom Distances (Å)
  C1 F2 F3 Cl4 Cl5
C11.32861.32861.76071.7607
F21.32862.14902.53252.5325
F31.32862.14902.53252.5325
Cl41.76072.53252.53252.9112
Cl51.76072.53252.53252.9112

picture of difluorodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 107.950 F2 C1 Cl4 109.324
F2 C1 Cl5 109.324 F3 C1 Cl4 109.324
F3 C1 Cl5 109.324 Cl4 C1 Cl5 111.521
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability