return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: wB97X-D/CEP-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 wB97X-D/CEP-31G
 hartrees
Energy at 0K-89.353243
Energy at 298.15K-89.353552
HF Energy-89.353243
Nuclear repulsion energy 
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 wB97X-D/CEP-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 1796 1796 8.82      
2 A1 1125 1125 288.52      
3 A1 531 531 1.21      
4 A1 310 310 2.93      
5 A1 157 157 2.39      
6 A2 517 517 0.00      
7 A2 136 136 0.00      
8 B1 318 318 0.90      
9 B2 1159 1159 14.61      
10 B2 913 913 169.28      
11 B2 409 409 0.37      
12 B2 384 384 1.25      

Unscaled Zero Point Vibrational Energy (zpe) 3876.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3876.9 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 wB97X-D/CEP-31G
ABC
0.09599 0.05832 0.03628

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.680 0.428
C2 0.000 -0.680 0.428
F3 0.000 1.369 1.622
F4 0.000 -1.369 1.622
Cl5 0.000 1.719 -1.010
Cl6 0.000 -1.719 -1.010

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.36041.37862.37201.77372.7970
C21.36042.37201.37862.79701.7737
F31.37862.37202.73882.65464.0576
F42.37201.37862.73884.05762.6546
Cl51.77372.79702.65464.05763.4383
Cl62.79701.77374.05762.65463.4383

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 119.995 C1 C2 Cl6 125.857
C2 C1 F3 119.995 C2 C1 Cl5 125.857
F3 C1 Cl5 114.148 F4 C2 Cl6 114.148
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.004      
2 C -0.004      
3 F -0.111      
4 F -0.111      
5 Cl 0.115      
6 Cl 0.115      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -1.377 1.377
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -44.454 0.000 0.000
y 0.000 -47.001 0.000
z 0.000 0.000 -47.482
Traceless
 xyz
x 2.787 0.000 0.000
y 0.000 -1.032 0.000
z 0.000 0.000 -1.755
Polar
3z2-r2-3.510
x2-y22.546
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.921 0.000 0.000
y 0.000 8.027 0.000
z 0.000 0.000 6.793


<r2> (average value of r2) Å2
<r2> 152.819
(<r2>)1/2 12.362