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

using model chemistry: MP2/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/SDD
 hartrees
Energy at 0K-1193.908213
Energy at 298.15K-1193.908358
HF Energy-1193.390778
Nuclear repulsion energy336.129271
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 MP2/SDD
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 1684 1626 9.34      
2 A1 1045 1009 233.18      
3 A1 490 473 0.13      
4 A1 299 289 2.83      
5 A1 156 151 2.07      
6 A2 466 450 0.00      
7 A2 134 129 0.00      
8 B1 308 297 2.09      
9 B2 1077 1040 10.30      
10 B2 861 831 128.63      
11 B2 401 387 0.05      
12 B2 368 355 2.79      

Unscaled Zero Point Vibrational Energy (zpe) 3644.6 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 3518.2 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 MP2/SDD
ABC
0.09343 0.05726 0.03550

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.679 0.429
C2 0.000 -0.679 0.429
F3 0.000 1.388 1.645
F4 0.000 -1.388 1.645
Cl5 0.000 1.734 -1.023
Cl6 0.000 -1.734 -1.023

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.35891.40722.39821.79442.8163
C21.35892.39821.40722.81631.7944
F31.40722.39822.77502.69054.1062
F42.39821.40722.77504.10622.6905
Cl51.79442.81632.69054.10623.4673
Cl62.81631.79444.10622.69053.4673

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 120.210 C1 C2 Cl6 125.978
C2 C1 F3 120.210 C2 C1 Cl5 125.978
F3 C1 Cl5 113.812 F4 C2 Cl6 113.812
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability