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

using model chemistry: QCISD(T)/6-31G*

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)/6-31G*
 hartrees
Energy at 0K-1194.419971
Energy at 298.15K-1194.420434
HF Energy-1193.501346
Nuclear repulsion energy349.585284
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)/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 A1 1770 1698        
2 A1 1203 1154        
3 A1 568 545        
4 A1 330 317        
5 A1 168 161        
6 A2 489 469        
7 A2 146 141        
8 B1 335 322        
9 B2 1249 1198        
10 B2 970 931        
11 B2 434 416        
12 B2 417 400        

Unscaled Zero Point Vibrational Energy (zpe) 4039.7 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 3875.3 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)/6-31G*
ABC
0.10180 0.06140 0.03830

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.671 0.405
C2 0.000 -0.671 0.405
F3 0.000 1.325 1.579
F4 0.000 -1.325 1.579
Cl5 0.000 1.678 -0.979
Cl6 0.000 -1.678 -0.979

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.34211.34372.31581.71152.7266
C21.34212.31581.34372.72661.7115
F31.34372.31582.65062.58153.9448
F42.31581.34372.65063.94482.5815
Cl51.71152.72662.58153.94483.3569
Cl62.72661.71153.94482.58153.3569

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 119.136 C1 C2 Cl6 126.058
C2 C1 F3 119.136 C2 C1 Cl5 126.058
F3 C1 Cl5 114.806 F4 C2 Cl6 114.806
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability