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All results from a given calculation for CCl2 (dichloromethylene)

using model chemistry: HF/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-34.678185
Energy at 298.15K-34.677614
Nuclear repulsion energy25.121074
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/CEP-121G
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 707 645 108.27      
2 A1 320 292 0.09      
3 B2 736 672 434.03      

Unscaled Zero Point Vibrational Energy (zpe) 881.5 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 804.4 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/CEP-121G
ABC
1.51241 0.10999 0.10253

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.811
Cl2 0.000 1.480 -0.232
Cl3 0.000 -1.480 -0.232

Atom - Atom Distances (Å)
  C1 Cl2 Cl3
C11.81101.8110
Cl21.81102.9608
Cl31.81102.9608

picture of dichloromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 109.657
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.058      
2 Cl -0.029      
3 Cl -0.029      


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 -0.306 0.306
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.998 0.000 0.000
y 0.000 -32.302 0.000
z 0.000 0.000 -32.680
Traceless
 xyz
x 3.493 0.000 0.000
y 0.000 -1.463 0.000
z 0.000 0.000 -2.030
Polar
3z2-r2-4.060
x2-y23.304
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 53.633
(<r2>)1/2 7.323