return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP4/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/TZVP
 hartrees
Energy at 0K-1194.677265
Energy at 298.15K-1194.677732
HF Energy-1193.655488
Nuclear repulsion energy349.492715
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 MP4/TZVP
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 1729 1665        
2 A1 1163 1120        
3 A1 558 537        
4 A1 334 322        
5 A1 170 163        
6 A2 493 475        
7 A2 141 136        
8 B1 323 311        
9 B2 1204 1160        
10 B2 961 925        
11 B2 430 414        
12 B2 416 400        

Unscaled Zero Point Vibrational Energy (zpe) 3961.2 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 3814.2 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 MP4/TZVP
ABC
0.10149 0.06153 0.03831

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.670 0.415
C2 0.000 -0.670 0.415
F3 0.000 1.332 1.578
F4 0.000 -1.332 1.578
Cl5 0.000 1.673 -0.982
Cl6 0.000 -1.673 -0.982

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.34001.33812.31541.71952.7277
C21.34002.31541.33812.72771.7195
F31.33812.31542.66462.58203.9474
F42.31541.33812.66463.94742.5820
Cl51.71952.72772.58203.94743.3459
Cl62.72771.71953.94742.58203.3459

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 119.667 C1 C2 Cl6 125.680
C2 C1 F3 119.667 C2 C1 Cl5 125.680
F3 C1 Cl5 114.653 F4 C2 Cl6 114.653
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability