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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CBS-Q
 hartrees
Energy at 0K-1195.055191
Energy at 298.15K-1195.048485
HF Energy-1193.511678
Nuclear repulsion energy355.826224
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 CBS-Q
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 1989 1989 275.69      
2 A1 1144 1144 246.03      
3 A1 690 690 4.79      
4 A1 473 473 0.60      
5 A1 279 279 0.05      
6 A2 176 176 0.00      
7 B1 732 732 21.17      
8 B1 369 369 0.33      
9 B2 1502 1502 162.45      
10 B2 1090 1090 128.64      
11 B2 503 503 0.73      
12 B2 205 205 3.25      

Unscaled Zero Point Vibrational Energy (zpe) 4575.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4575.9 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 CBS-Q
ABC
0.08550 0.07303 0.03939

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.089
C2 0.000 0.000 -0.224
F3 0.000 1.064 1.818
F4 0.000 -1.064 1.818
Cl5 0.000 1.470 -1.115
Cl6 0.000 -1.470 -1.115

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.31231.29031.29032.64932.6493
C21.31232.30242.30241.71941.7194
F31.29032.30242.12902.96103.8766
F41.29032.30242.12903.87662.9610
Cl52.64931.71942.96103.87662.9404
Cl62.64931.71943.87662.96102.9404

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 121.233 C1 C2 Cl6 121.233
C2 C1 F3 124.413 C2 C1 F4 124.413
F3 C1 F4 111.175 Cl5 C2 Cl6 117.534
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability