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

using model chemistry: B3LYP/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-997.823580
Energy at 298.15K 
Nuclear repulsion energy188.252291
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/cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at B3LYP/cc-pVDZ
ABC
0.24535 0.11064 0.07626

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.758
C2 0.000 0.000 0.427
H3 0.000 0.942 2.308
H4 0.000 -0.942 2.308
Cl5 0.000 1.467 -0.521
Cl6 0.000 -1.467 -0.521

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.33191.09011.09012.71122.7112
C21.33192.10362.10361.74681.7468
H31.09012.10361.88342.87743.7157
H41.09012.10361.88343.71572.8774
Cl52.71121.74682.87743.71572.9346
Cl62.71121.74683.71572.87742.9346

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 122.864 C1 C2 Cl6 122.864
C2 C1 H3 120.248 C2 C1 H4 120.248
H3 C1 H4 119.504 Cl5 C2 Cl6 114.272
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.143      
2 C -0.200      
3 H 0.043      
4 H 0.043      
5 Cl -0.014      
6 Cl -0.014      


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 1.319 1.319
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.152 0.000 0.000
y 0.000 -35.931 0.000
z 0.000 0.000 -33.630
Traceless
 xyz
x -3.371 0.000 0.000
y 0.000 -0.041 0.000
z 0.000 0.000 3.412
Polar
3z2-r26.824
x2-y2-2.221
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> 136.935
(<r2>)1/2 11.702