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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: B3PW91/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/6-31G(2df,p)
 hartrees
Energy at 0K-958.273880
Energy at 298.15K-958.273338
Nuclear repulsion energy116.895173
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 B3PW91/6-31G(2df,p)
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 737 708 29.10      
2 A1 334 321 0.45      
3 B2 760 731 371.62      

Unscaled Zero Point Vibrational Energy (zpe) 915.4 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 880.0 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 B3PW91/6-31G(2df,p)
ABC
1.63284 0.12199 0.11351

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.853
Cl2 0.000 1.406 -0.151
Cl3 0.000 -1.406 -0.151

Atom - Atom Distances (Å)
  C1 Cl2 Cl3
C11.72741.7274
Cl21.72742.8113
Cl31.72742.8113

picture of dichloromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 108.927
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.036      
2 Cl 0.018      
3 Cl 0.018      


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 -0.996 0.996
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.375 0.000 0.000
y 0.000 -28.664 0.000
z 0.000 0.000 -32.374
Traceless
 xyz
x 1.144 0.000 0.000
y 0.000 2.211 0.000
z 0.000 0.000 -3.354
Polar
3z2-r2-6.708
x2-y2-0.711
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.257 0.000 0.000
y 0.000 8.017 0.000
z 0.000 0.000 4.246


<r2> (average value of r2) Å2
<r2> 91.141
(<r2>)1/2 9.547