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All results from a given calculation for CCl2 (dichloromethylene)

using model chemistry: HF/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 HF/6-31G(2df,p)
 hartrees
Energy at 0K-956.730391
Energy at 298.15K-956.729926
Nuclear repulsion energy117.896705
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 HF/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 786 712 32.65      
2 A1 362 328 0.13      
3 B2 841 761 398.98      

Unscaled Zero Point Vibrational Energy (zpe) 994.5 cm-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 900.6 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 HF/6-31G(2df,p)
ABC
1.70581 0.12338 0.11505

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.835
Cl2 0.000 1.398 -0.147
Cl3 0.000 -1.398 -0.147

Atom - Atom Distances (Å)
  C1 Cl2 Cl3
C11.70841.7084
Cl21.70842.7955
Cl31.70842.7955

picture of dichloromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 109.805
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.041      
2 Cl -0.021      
3 Cl -0.021      


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 -0.899 0.899
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.804 0.000 0.000
y 0.000 -29.515 0.000
z 0.000 0.000 -33.055
Traceless
 xyz
x 1.481 0.000 0.000
y 0.000 1.914 0.000
z 0.000 0.000 -3.395
Polar
3z2-r2-6.790
x2-y2-0.288
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.273 0.000 0.000
y 0.000 7.184 0.000
z 0.000 0.000 3.953


<r2> (average value of r2) Å2
<r2> 90.578
(<r2>)1/2 9.517