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All results from a given calculation for CFClCFCl (cis-1,2-dichloro-1,2-difluoroethylene)

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-1194.485954
Energy at 298.15K-1194.486419
HF Energy-1193.514909
Nuclear repulsion energy349.685502
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 1762 1762        
2 A1 1177 1177        
3 A1 569 569        
4 A1 331 331        
5 A1 168 168        
6 A2 492 492        
7 A2 141 141        
8 B1 329 329        
9 B2 1213 1213        
10 B2 969 969        
11 B2 433 433        
12 B2 416 416        

Unscaled Zero Point Vibrational Energy (zpe) 4000.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4000.5 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
0.10226 0.06127 0.03831

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 0.671 0.401
C2 0.000 -0.671 0.401
F3 0.000 1.332 1.576
F4 0.000 -1.332 1.576
Cl5 0.000 1.678 -0.976
Cl6 0.000 -1.678 -0.976

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.34171.34802.32171.70632.7230
C21.34172.32171.34802.72301.7063
F31.34802.32172.66342.57543.9462
F42.32171.34802.66343.94622.5754
Cl51.70632.72302.57543.94623.3564
Cl62.72301.70633.94622.57543.3564

picture of cis-1,2-dichloro-1,2-difluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 119.359 C1 C2 Cl6 126.185
C2 C1 F3 119.359 C2 C1 Cl5 126.185
F3 C1 Cl5 114.456 F4 C2 Cl6 114.456
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability