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

using model chemistry: QCISD/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/6-31G
 hartrees
Energy at 0K-1193.895930
Energy at 298.15K-1193.896244
HF Energy-1193.351481
Nuclear repulsion energy338.167277
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/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 1768 1703 4.50      
2 A1 1108 1067 195.99      
3 A1 503 485 0.85      
4 A1 310 298 3.19      
5 A1 161 155 1.90      
6 A2 534 514 0.00      
7 A2 142 137 0.00      
8 B1 322 311 4.18      
9 B2 1168 1126 2.12      
10 B2 890 858 123.84      
11 B2 410 395 0.02      
12 B2 379 365 2.61      

Unscaled Zero Point Vibrational Energy (zpe) 3846.6 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 3706.6 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/6-31G
ABC
0.09483 0.05767 0.03586

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.670 0.426
C2 0.000 -0.670 0.426
F3 0.000 1.362 1.633
F4 0.000 -1.362 1.633
Cl5 0.000 1.737 -1.015
Cl6 0.000 -1.737 -1.015

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.34051.39152.36401.79282.8056
C21.34052.36401.39152.80561.7928
F31.39152.36402.72442.67474.0765
F42.36401.39152.72444.07652.6747
Cl51.79282.80562.67474.07653.4739
Cl62.80561.79284.07652.67473.4739

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 119.818 C1 C2 Cl6 126.510
C2 C1 F3 119.818 C2 C1 Cl5 126.510
F3 C1 Cl5 113.672 F4 C2 Cl6 113.672
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability