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

using model chemistry: B3LYP/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-107.246785
Energy at 298.15K-107.248709
Nuclear repulsion energy77.149291
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/LANL2DZ
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 3190 3066 3.55      
2 A1 1668 1603 92.53      
3 A1 1424 1369 0.08      
4 A1 544 523 19.48      
5 A1 281 270 0.26      
6 A2 688 661 0.00      
7 B1 950 913 84.20      
8 B1 437 420 7.32      
9 B2 3301 3173 0.34      
10 B2 1101 1058 119.58      
11 B2 721 693 99.33      
12 B2 364 350 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 7334.4 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 7049.8 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 B3LYP/LANL2DZ
ABC
0.23639 0.10424 0.07234

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.407
C2 0.000 0.000 0.069
H3 0.000 0.932 1.962
H4 0.000 -0.932 1.962
Cl5 0.000 1.512 -0.913
Cl6 0.000 -1.512 -0.913

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.33751.08531.08532.76922.7692
C21.33752.11022.11021.80341.8034
H31.08532.11021.86482.93313.7741
H41.08532.11021.86483.77412.9331
Cl52.76921.80342.93313.77413.0248
Cl62.76921.80343.77412.93313.0248

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 123.001 C1 C2 Cl6 123.001
C2 C1 H3 120.787 C2 C1 H4 120.787
H3 C1 H4 118.426 Cl5 C2 Cl6 113.998
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.370      
2 C -0.102      
3 H 0.246      
4 H 0.246      
5 Cl -0.010      
6 Cl -0.010      


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 1.966 1.966
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.303 0.000 0.000
y 0.000 -35.807 0.000
z 0.000 0.000 -33.428
Traceless
 xyz
x -2.685 0.000 0.000
y 0.000 -0.442 0.000
z 0.000 0.000 3.127
Polar
3z2-r26.254
x2-y2-1.495
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.781 0.000 0.000
y 0.000 6.884 0.000
z 0.000 0.000 6.887


<r2> (average value of r2) Å2
<r2> 87.214
(<r2>)1/2 9.339