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

using model chemistry: QCISD(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 QCISD(T)/cc-pVDZ
 hartrees
Energy at 0K-1194.519732
Energy at 298.15K-1194.520240
HF Energy-1193.560134
Nuclear repulsion energy348.903277
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)/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 1758 1676        
2 A1 1187 1131        
3 A1 563 537        
4 A1 327 311        
5 A1 168 160        
6 A2 519 495        
7 A2 145 138        
8 B1 346 329        
9 B2 1234 1176        
10 B2 958 913        
11 B2 428 408        
12 B2 414 394        

Unscaled Zero Point Vibrational Energy (zpe) 4023.1 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 3834.4 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)/cc-pVDZ
ABC
0.10085 0.06155 0.03822

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.675 0.422
C2 0.000 -0.675 0.422
F3 0.000 1.346 1.581
F4 0.000 -1.346 1.581
Cl5 0.000 1.666 -0.986
Cl6 0.000 -1.666 -0.986

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.35091.33862.32971.72142.7321
C21.35092.32971.33862.73211.7214
F31.33862.32972.69142.58643.9569
F42.32971.33862.69143.95692.5864
Cl51.72142.73212.58643.95693.3320
Cl62.73211.72143.95692.58643.3320

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 120.048 C1 C2 Cl6 125.131
C2 C1 F3 120.048 C2 C1 Cl5 125.131
F3 C1 Cl5 114.821 F4 C2 Cl6 114.821
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability