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

using model chemistry: MP4=FULL/cc-pVTZ

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=FULL/cc-pVTZ
 hartrees
Energy at 0K-1195.079419
Energy at 298.15K-1195.079985
HF Energy-1193.687946
Nuclear repulsion energy352.339238
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=FULL/cc-pVTZ
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 1751 1686        
2 A1 1187 1143        
3 A1 570 549        
4 A1 332 319        
5 A1 168 162        
6 A2 553 532        
7 A2 148 143        
8 B1 346 334        
9 B2 1225 1180        
10 B2 971 935        
11 B2 434 417        
12 B2 418 403        

Unscaled Zero Point Vibrational Energy (zpe) 4051.3 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 3901.0 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=FULL/cc-pVTZ
ABC
0.10276 0.06283 0.03899

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.668 0.415
C2 0.000 -0.668 0.415
F3 0.000 1.331 1.567
F4 0.000 -1.331 1.567
Cl5 0.000 1.650 -0.976
Cl6 0.000 -1.650 -0.976

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33531.32972.30691.70232.7025
C21.33532.30691.32972.70251.7023
F31.32972.30692.66142.56313.9179
F42.30691.32972.66143.91792.5631
Cl51.70232.70252.56313.91793.2993
Cl62.70251.70233.91792.56313.2993

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 119.910 C1 C2 Cl6 125.231
C2 C1 F3 119.910 C2 C1 Cl5 125.231
F3 C1 Cl5 114.858 F4 C2 Cl6 114.858
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability