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

using model chemistry: B2PLYP/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP/TZVP
 hartrees
Energy at 0K-1195.865171
Energy at 298.15K-1195.865721
HF Energy-1195.550079
Nuclear repulsion energy350.811588
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 B2PLYP/TZVP
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 1758 1678 15.98      
2 A1 1166 1112 352.02      
3 A1 564 538 0.90      
4 A1 338 323 2.84      
5 A1 172 164 1.20      
6 A2 546 521 0.00      
7 A2 146 140 0.00      
8 B1 339 323 0.24      
9 B2 1206 1151 30.73      
10 B2 964 920 179.17      
11 B2 434 414 0.03      
12 B2 419 400 0.38      

Unscaled Zero Point Vibrational Energy (zpe) 4025.3 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 3841.8 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 B2PLYP/TZVP
ABC
0.10222 0.06203 0.03860

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.665 0.416
C2 0.000 -0.665 0.416
F3 0.000 1.329 1.571
F4 0.000 -1.329 1.571
Cl5 0.000 1.666 -0.979
Cl6 0.000 -1.666 -0.979

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33101.33212.30501.71632.7165
C21.33102.30501.33212.71651.7163
F31.33212.30502.65862.57193.9332
F42.30501.33212.65863.93322.5719
Cl51.71632.71652.57193.93323.3311
Cl62.71651.71633.93322.57193.3311

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 119.888 C1 C2 Cl6 125.640
C2 C1 F3 119.888 C2 C1 Cl5 125.640
F3 C1 Cl5 114.473 F4 C2 Cl6 114.473
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.142      
2 C 0.142      
3 F -0.141      
4 F -0.141      
5 Cl -0.001      
6 Cl -0.001      


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 -1.111 1.111
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.651 0.000 0.000
y 0.000 -46.391 0.000
z 0.000 0.000 -47.004
Traceless
 xyz
x 1.047 0.000 0.000
y 0.000 -0.063 0.000
z 0.000 0.000 -0.984
Polar
3z2-r2-1.967
x2-y20.740
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.882 0.000 0.000
y 0.000 8.635 0.000
z 0.000 0.000 7.045


<r2> (average value of r2) Å2
<r2> 239.461
(<r2>)1/2 15.475