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All results from a given calculation for CCl2 (dichloromethylene)

using model chemistry: B3LYP/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/6-31+G**
 hartrees
Energy at 0K-958.388918
Energy at 298.15K-958.388337
Nuclear repulsion energy115.419847
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 B3LYP/6-31+G**
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 711 685 45.62      
2 A1 327 316 0.48      
3 B2 711 686 425.88      

Unscaled Zero Point Vibrational Energy (zpe) 874.6 cm-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 843.3 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 B3LYP/6-31+G**
ABC
1.62600 0.11839 0.11035

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.855
Cl2 0.000 1.427 -0.151
Cl3 0.000 -1.427 -0.151

Atom - Atom Distances (Å)
  C1 Cl2 Cl3
C11.74591.7459
Cl21.74592.8538
Cl31.74592.8538

picture of dichloromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 109.626
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.275     -0.191
2 Cl 0.138     0.095
3 Cl 0.138     0.095


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 -1.099 1.099
CHELPG        
AIM        
ESP 0.000 0.000 -0.923 0.923


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.096 0.000 0.000
y 0.000 -29.831 0.000
z 0.000 0.000 -33.803
Traceless
 xyz
x 1.721 0.000 0.000
y 0.000 2.118 0.000
z 0.000 0.000 -3.839
Polar
3z2-r2-7.679
x2-y2-0.264
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> 93.902
(<r2>)1/2 9.690