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All results from a given calculation for CCl2 (dichloromethylene)

using model chemistry: PBEPBE/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBE/6-31G(2df,p)
 hartrees
Energy at 0K-957.951288
Energy at 298.15K-957.950697
Nuclear repulsion energy115.575618
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 PBEPBE/6-31G(2df,p)
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 710 702 27.21      
2 A1 317 314 0.64      
3 B2 714 706 345.18      

Unscaled Zero Point Vibrational Energy (zpe) 870.0 cm-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 861.1 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 PBEPBE/6-31G(2df,p)
ABC
1.58280 0.11948 0.11109

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.867
Cl2 0.000 1.420 -0.153
Cl3 0.000 -1.420 -0.153

Atom - Atom Distances (Å)
  C1 Cl2 Cl3
C11.74851.7485
Cl21.74852.8407
Cl31.74852.8407

picture of dichloromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 108.648
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.044      
2 Cl 0.022      
3 Cl 0.022      


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 -0.946 0.946
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.444 0.000 0.000
y 0.000 -28.732 0.000
z 0.000 0.000 -32.278
Traceless
 xyz
x 1.061 0.000 0.000
y 0.000 2.129 0.000
z 0.000 0.000 -3.190
Polar
3z2-r2-6.379
x2-y2-0.712
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.265 0.000 0.000
y 0.000 8.371 0.000
z 0.000 0.000 4.372


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000