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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: B97D3/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/aug-cc-pVTZ
 hartrees
Energy at 0K-958.485993
Energy at 298.15K-958.485374
HF Energy-958.485993
Nuclear repulsion energy115.551816
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 B97D3/aug-cc-pVTZ
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 679 668 25.75      
2 A1 317 312 0.97      
3 B2 671 661 356.85      

Unscaled Zero Point Vibrational Energy (zpe) 833.4 cm-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 820.6 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 B97D3/aug-cc-pVTZ
ABC
1.61432 0.11890 0.11074

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.858
Cl2 0.000 1.424 -0.151
Cl3 0.000 -1.424 -0.151

Atom - Atom Distances (Å)
  C1 Cl2 Cl3
C11.74551.7455
Cl21.74552.8476
Cl31.74552.8476

picture of dichloromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 109.314
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.317      
2 Cl 0.158      
3 Cl 0.158      


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 -0.965 0.965
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.809 0.000 0.000
y 0.000 -28.984 0.000
z 0.000 0.000 -32.978
Traceless
 xyz
x 1.172 0.000 0.000
y 0.000 2.410 0.000
z 0.000 0.000 -3.581
Polar
3z2-r2-7.163
x2-y2-0.825
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.706 0.000 0.000
y 0.000 9.581 0.000
z 0.000 0.000 6.022


<r2> (average value of r2) Å2
<r2> 93.231
(<r2>)1/2 9.656