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

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

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/6-31+G**
 hartrees
Energy at 0K-997.720716
Energy at 298.15K-997.722828
HF Energy-997.720716
Nuclear repulsion energy189.469250
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/6-31+G**
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 3211 3058 1.96      
2 A1 1710 1629 82.73      
3 A1 1421 1354 0.00      
4 A1 616 586 17.50      
5 A1 309 294 0.03      
6 A2 701 667 0.00      
7 B1 920 877 59.44      
8 B1 484 461 6.85      
9 B2 3315 3157 0.13      
10 B2 1119 1066 114.53      
11 B2 808 770 93.36      
12 B2 386 368 0.24      

Unscaled Zero Point Vibrational Energy (zpe) 7500.4 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 7142.7 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/6-31+G**
ABC
0.24812 0.11220 0.07726

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.728
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
C11.32361.07711.07712.67642.6764
C21.32362.07842.07841.73021.7302
H31.07712.07841.87352.81943.6681
H41.07712.07841.87353.66812.8194
Cl52.67641.73022.81943.66812.9390
Cl62.67641.73023.66812.81942.9390

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 121.860 C1 C2 Cl6 121.860
C2 C1 H3 119.583 C2 C1 H4 119.583
H3 C1 H4 120.835 Cl5 C2 Cl6 116.280
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.565      
2 C -0.054      
3 H 0.188      
4 H 0.188      
5 Cl 0.122      
6 Cl 0.122      


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 1.560 1.560
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.751 0.000 0.000
y 0.000 -36.486 0.000
z 0.000 0.000 -33.676
Traceless
 xyz
x -3.670 0.000 0.000
y 0.000 -0.272 0.000
z 0.000 0.000 3.943
Polar
3z2-r27.885
x2-y2-2.265
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.235 0.000 0.000
y 0.000 7.751 0.000
z 0.000 0.000 8.441


<r2> (average value of r2) Å2
<r2> 135.708
(<r2>)1/2 11.649