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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for (dichloromethylene)

using model chemistry: B3LYP/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 B3LYP/STO-3G
 hartrees
Energy at 0K-947.880608
Energy at 298.15K-947.879977
Nuclear repulsion energy109.978619
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/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 798 712 68.13      
2 A1 301 268 0.39      
3 B2 824 735 251.51      

Unscaled Zero Point Vibrational Energy (zpe) 961.2 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 857.8 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/STO-3G
ABC
1.32270 0.11020 0.10173

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.948
Cl2 0.000 1.479 -0.167
Cl3 0.000 -1.479 -0.167

Atom - Atom Distances (Å)
  C1 Cl2 Cl3
C11.85241.8524
Cl21.85242.9579
Cl31.85242.9579

picture of dichloromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 105.950
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.155      
2 Cl -0.078      
3 Cl -0.078      


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 0.231 0.231
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.230 0.000 0.000
y 0.000 -30.516 0.000
z 0.000 0.000 -29.441
Traceless
 xyz
x 2.749 0.000 0.000
y 0.000 -2.181 0.000
z 0.000 0.000 -0.568
Polar
3z2-r2-1.136
x2-y23.286
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.838 0.000 0.000
y 0.000 4.845 0.000
z 0.000 0.000 1.636


<r2> (average value of r2) Å2
<r2> 98.865
(<r2>)1/2 9.943