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All results from a given calculation for CCl2 (dichloromethylene)

using model chemistry: B1B95/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/3-21G*
 hartrees
Energy at 0K-954.058121
Energy at 298.15K-954.057478
Nuclear repulsion energy114.240864
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 B1B95/3-21G*
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 670 640 58.24      
2 A1 322 308 0.48      
3 B2 638 609 393.99      

Unscaled Zero Point Vibrational Energy (zpe) 815.0 cm-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 778.2 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 B1B95/3-21G*
ABC
1.53254 0.11697 0.10868

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.881
Cl2 0.000 1.436 -0.155
Cl3 0.000 -1.436 -0.155

Atom - Atom Distances (Å)
  C1 Cl2 Cl3
C11.77051.7705
Cl21.77052.8710
Cl31.77052.8710

picture of dichloromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 108.348
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.129      
2 Cl 0.064      
3 Cl 0.064      


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 -0.987 0.987
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.897 0.000 0.000
y 0.000 -29.996 0.000
z 0.000 0.000 -33.113
Traceless
 xyz
x 1.657 0.000 0.000
y 0.000 1.509 0.000
z 0.000 0.000 -3.166
Polar
3z2-r2-6.331
x2-y20.099
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.272 0.000 0.000
y 0.000 7.649 0.000
z 0.000 0.000 3.608


<r2> (average value of r2) Å2
<r2> 94.904
(<r2>)1/2 9.742