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All results from a given calculation for CCl2 (dichloromethylene)

using model chemistry: LSDA/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/STO-3G
 hartrees
Energy at 0K-945.295276
Energy at 298.15K-945.294647
Nuclear repulsion energy110.723131
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 LSDA/STO-3G
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 810 725 60.80      
2 A1 296 265 0.25      
3 B2 835 748 224.85      

Unscaled Zero Point Vibrational Energy (zpe) 970.1 cm-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 868.7 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 LSDA/STO-3G
ABC
1.32759 0.11196 0.10325

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.946
Cl2 0.000 1.467 -0.167
Cl3 0.000 -1.467 -0.167

Atom - Atom Distances (Å)
  C1 Cl2 Cl3
C11.84191.8419
Cl21.84192.9346
Cl31.84192.9346

picture of dichloromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 105.615
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.110      
2 Cl -0.055      
3 Cl -0.055      


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 0.047 0.047
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.209 0.000 0.000
y 0.000 -29.981 0.000
z 0.000 0.000 -29.437
Traceless
 xyz
x 2.500 0.000 0.000
y 0.000 -1.658 0.000
z 0.000 0.000 -0.842
Polar
3z2-r2-1.684
x2-y22.772
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.836 0.000 0.000
y 0.000 4.844 0.000
z 0.000 0.000 1.658


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