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All results from a given calculation for CCl2 (dichloromethylene)

using model chemistry: BLYP/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 BLYP/3-21G
 hartrees
Energy at 0K-953.714691
Energy at 298.15K-953.713891
Nuclear repulsion energy106.177574
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 BLYP/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 616 613 47.28      
2 A1 255 254 0.17      
3 B2 556 553 293.61      

Unscaled Zero Point Vibrational Energy (zpe) 713.4 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 709.5 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 BLYP/3-21G
ABC
1.25507 0.10228 0.09458

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.973
Cl2 0.000 1.535 -0.172
Cl3 0.000 -1.535 -0.172

Atom - Atom Distances (Å)
  C1 Cl2 Cl3
C11.91521.9152
Cl21.91523.0702
Cl31.91523.0702

picture of dichloromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 106.557
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.148      
2 Cl 0.074      
3 Cl 0.074      


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 -0.241 0.241
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.399 0.000 0.000
y 0.000 -32.021 0.000
z 0.000 0.000 -32.592
Traceless
 xyz
x 1.908 0.000 0.000
y 0.000 -0.526 0.000
z 0.000 0.000 -1.382
Polar
3z2-r2-2.764
x2-y21.622
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> 106.593
(<r2>)1/2 10.324