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All results from a given calculation for CFClCClF (trans-1,2-dichloro-1,2-difluoroethylene)

using model chemistry: MP4=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at MP4=FULL/6-31G*
 hartrees
Energy at 0K-1194.460187
Energy at 298.15K-1194.460677
HF Energy-1193.504254
Nuclear repulsion energy348.531940
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/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 1768 1700        
2 Ag 1229 1182        
3 Ag 636 612        
4 Ag 429 412        
5 Ag 292 280        
6 Au 362 348        
7 Au 135 129        
8 Bg 509 490        
9 Bu 1247 1199        
10 Bu 901 867        
11 Bu 428 411        
12 Bu 177 170        

Unscaled Zero Point Vibrational Energy (zpe) 4055.9 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 3900.2 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=FULL/6-31G*
ABC
0.14064 0.04998 0.03687

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.058 0.668 0.000
C2 0.058 -0.668 0.000
F3 -1.268 1.249 0.000
F4 1.268 -1.249 0.000
Cl5 1.268 1.747 0.000
Cl6 -1.268 -1.747 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.34111.34242.33131.70992.7013
C21.34112.33131.34242.70131.7099
F31.34242.33133.56032.58492.9963
F42.33131.34243.56032.99632.5849
Cl51.70992.70132.58492.99634.3178
Cl62.70131.70992.99632.58494.3178

picture of trans-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 120.634 C1 C2 Cl6 124.152
C2 C1 F3 120.634 C2 C1 Cl5 124.152
F3 C1 Cl5 115.214 F4 C2 Cl6 115.214
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability