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

using model chemistry: HSEh1PBE/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HSEh1PBE/6-31+G**
 hartrees
Energy at 0K-1195.703650
Energy at 298.15K-1195.704227
HF Energy-1195.703650
Nuclear repulsion energy352.296616
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 HSEh1PBE/6-31+G**
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 1714 15.69      
2 A1 1198 1144 371.26      
3 A1 583 556 0.73      
4 A1 334 319 2.54      
5 A1 169 161 1.11      
6 A2 560 534 0.00      
7 A2 149 142 0.00      
8 B1 347 331 0.34      
9 B2 1235 1180 29.20      
10 B2 982 938 183.83      
11 B2 439 419 0.21      
12 B2 422 403 0.52      

Unscaled Zero Point Vibrational Energy (zpe) 4106.8 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 3921.1 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 HSEh1PBE/6-31+G**
ABC
0.10354 0.06231 0.03890

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.667 0.407
C2 0.000 -0.667 0.407
F3 0.000 1.326 1.563
F4 0.000 -1.326 1.563
Cl5 0.000 1.662 -0.971
Cl6 0.000 -1.662 -0.971

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.33441.33062.30401.69962.7061
C21.33442.30401.33062.70611.6996
F31.33062.30402.65122.55683.9176
F42.30401.33062.65123.91762.5568
Cl51.69962.70612.55683.91763.3231
Cl62.70611.69963.91762.55683.3231

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 119.656 C1 C2 Cl6 125.806
C2 C1 F3 119.656 C2 C1 Cl5 125.806
F3 C1 Cl5 114.538 F4 C2 Cl6 114.538
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.008      
2 C 0.008      
3 F -0.221      
4 F -0.221      
5 Cl 0.213      
6 Cl 0.213      


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 -1.074 1.074
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.582 0.000 0.000
y 0.000 -45.891 0.000
z 0.000 0.000 -46.684
Traceless
 xyz
x 0.705 0.000 0.000
y 0.000 0.242 0.000
z 0.000 0.000 -0.947
Polar
3z2-r2-1.895
x2-y20.309
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.293 0.000 0.000
y 0.000 9.386 0.000
z 0.000 0.000 7.314


<r2> (average value of r2) Å2
<r2> 237.657
(<r2>)1/2 15.416