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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: CCSD(T)/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 CCSD(T)/cc-pVDZ
 hartrees
Energy at 0K-1194.528005
Energy at 298.15K-1194.528557
HF Energy-1193.571624
Nuclear repulsion energy349.996595
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)/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 1795 1757        
2 A1 1039 1017        
3 A1 627 614        
4 A1 434 425        
5 A1 257 251        
6 A2 155 152        
7 B1 575 563        
8 B1 318 311        
9 B2 1370 1341        
10 B2 1002 980        
11 B2 458 449        
12 B2 183 180        

Unscaled Zero Point Vibrational Energy (zpe) 4106.9 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 4019.9 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)/cc-pVDZ
ABC
0.08396 0.07202 0.03877

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.106
C2 0.000 0.000 -0.241
F3 0.000 1.094 1.846
F4 0.000 -1.094 1.846
Cl5 0.000 1.490 -1.130
Cl6 0.000 -1.490 -1.130

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.34741.32061.32062.68732.6873
C21.34742.35612.35611.73501.7350
F31.32062.35612.18873.00173.9411
F41.32062.35612.18873.94113.0017
Cl52.68731.73503.00173.94112.9800
Cl62.68731.73503.94113.00172.9800

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.819 C1 C2 Cl6 120.819
C2 C1 F3 124.036 C2 C1 F4 124.036
F3 C1 F4 111.929 Cl5 C2 Cl6 118.361
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability