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All results from a given calculation for CH2CCl2 (Ethene, 1,1-dichloro-)

using model chemistry: wB97X-D/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/6-31G*
 hartrees
Energy at 0K-997.713763
Energy at 298.15K-997.715865
HF Energy-997.713763
Nuclear repulsion energy 
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 wB97X-D/6-31G*
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 3221 3055 1.80      
2 A1 1724 1635 68.70      
3 A1 1436 1362 0.01      
4 A1 616 585 17.72      
5 A1 308 292 0.09      
6 A2 708 672 0.00      
7 B1 922 874 55.55      
8 B1 484 459 3.76      
9 B2 3320 3149 0.03      
10 B2 1128 1069 110.39      
11 B2 811 770 90.10      
12 B2 385 366 0.27      

Unscaled Zero Point Vibrational Energy (zpe) 7531.7 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 7143.9 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 wB97X-D/6-31G*
ABC
0.24837 0.11212 0.07725

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.726
C2 0.000 0.000 0.404
H3 0.000 0.937 2.259
H4 0.000 -0.937 2.259
Cl5 0.000 1.470 -0.509
Cl6 0.000 -1.470 -0.509

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.32171.07791.07792.67472.6747
C21.32172.07792.07791.73051.7305
H31.07792.07791.87382.81823.6678
H41.07792.07791.87383.66782.8182
Cl52.67471.73052.81823.66782.9407
Cl62.67471.73053.66782.81822.9407

picture of Ethene, 1,1-dichloro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 121.826 C1 C2 Cl6 121.826
C2 C1 H3 119.636 C2 C1 H4 119.636
H3 C1 H4 120.729 Cl5 C2 Cl6 116.347
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.344      
2 C -0.170      
3 H 0.212      
4 H 0.212      
5 Cl 0.045      
6 Cl 0.045      


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 1.595 1.595
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.161 0.000 0.000
y 0.000 -36.098 0.000
z 0.000 0.000 -33.099
Traceless
 xyz
x -3.562 0.000 0.000
y 0.000 -0.468 0.000
z 0.000 0.000 4.031
Polar
3z2-r28.062
x2-y2-2.063
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.726 0.000 0.000
y 0.000 7.094 0.000
z 0.000 0.000 7.542


<r2> (average value of r2) Å2
<r2> 135.403
(<r2>)1/2 11.636