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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

using model chemistry: QCISD(T)/6-31G*

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)/6-31G*
 hartrees
Energy at 0K-1194.428984
Energy at 298.15K-1194.429508
HF Energy-1193.513339
Nuclear repulsion energy351.081643
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)/6-31G*
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 1804 1731        
2 A1 1049 1006        
3 A1 622 597        
4 A1 435 417        
5 A1 263 253        
6 A2 154 148        
7 B1 549 526        
8 B1 323 310        
9 B2 1378 1322        
10 B2 1016 975        
11 B2 459 440        
12 B2 188 181        

Unscaled Zero Point Vibrational Energy (zpe) 4120.1 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 3952.4 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)/6-31G*
ABC
0.08460 0.07254 0.03905

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.098
C2 0.000 0.000 -0.241
F3 0.000 1.100 1.840
F4 0.000 -1.100 1.840
Cl5 0.000 1.481 -1.125
Cl6 0.000 -1.481 -1.125

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33941.32631.32632.67172.6717
C21.33942.35372.35371.72471.7247
F31.32632.35372.19912.99003.9309
F41.32632.35372.19913.93092.9900
Cl52.67171.72472.99003.93092.9613
Cl62.67171.72473.93092.99002.9613

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.854 C1 C2 Cl6 120.854
C2 C1 F3 124.000 C2 C1 F4 124.000
F3 C1 F4 112.000 Cl5 C2 Cl6 118.292
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability