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All results from a given calculation for CF2CCl2 (difluorodichloroethylene)

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

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)=FULL/6-31+G**
 hartrees
Energy at 0K-1194.490446
Energy at 298.15K-1194.490940
HF Energy-1193.522693
Nuclear repulsion energy351.020881
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)=FULL/6-31+G**
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 1792 1792        
2 A1 1032 1032        
3 A1 617 617        
4 A1 433 433        
5 A1 264 264        
6 A2 152 152        
7 B1 533 533        
8 B1 306 306        
9 B2 1330 1330        
10 B2 1010 1010        
11 B2 454 454        
12 B2 188 188        

Unscaled Zero Point Vibrational Energy (zpe) 4055.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4055.1 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)=FULL/6-31+G**
ABC
0.08465 0.07247 0.03905

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.095
C2 0.000 0.000 -0.243
F3 0.000 1.100 1.842
F4 0.000 -1.100 1.842
Cl5 0.000 1.480 -1.125
Cl6 0.000 -1.480 -1.125

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33841.33011.33012.66832.6683
C21.33842.35812.35811.72261.7226
F31.33012.35812.20092.99173.9324
F41.33012.35812.20093.93242.9917
Cl52.66831.72262.99173.93242.9593
Cl62.66831.72263.93242.99172.9593

picture of difluorodichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.799 C1 C2 Cl6 120.799
C2 C1 F3 124.175 C2 C1 F4 124.175
F3 C1 F4 111.650 Cl5 C2 Cl6 118.403
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability