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

using model chemistry: PBE1PBE/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 PBE1PBE/6-31G*
 hartrees
Energy at 0K-997.351644
Energy at 298.15K-997.353735
HF Energy-997.351644
Nuclear repulsion energy189.990009
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 PBE1PBE/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 3222 3062 2.68      
2 A1 1708 1623 72.02      
3 A1 1421 1351 0.01      
4 A1 623 592 17.07      
5 A1 308 293 0.06      
6 A2 702 667 0.00      
7 B1 896 852 55.78      
8 B1 484 460 4.29      
9 B2 3321 3156 0.10      
10 B2 1117 1061 118.88      
11 B2 809 768 89.56      
12 B2 383 364 0.28      

Unscaled Zero Point Vibrational Energy (zpe) 7496.5 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 7123.9 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 PBE1PBE/6-31G*
ABC
0.24936 0.11287 0.07770

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.745
C2 0.000 0.000 0.418
H3 0.000 0.934 2.294
H4 0.000 -0.934 2.294
Cl5 0.000 1.453 -0.517
Cl6 0.000 -1.453 -0.517

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.32741.08381.08382.68822.6882
C21.32742.09632.09631.72731.7273
H31.08382.09631.86892.85833.6878
H41.08382.09631.86893.68782.8583
Cl52.68821.72732.85833.68782.9054
Cl62.68821.72733.68782.85832.9054

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 122.752 C1 C2 Cl6 122.752
C2 C1 H3 120.436 C2 C1 H4 120.436
H3 C1 H4 119.127 Cl5 C2 Cl6 114.496
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.344      
2 C -0.209      
3 H 0.214      
4 H 0.214      
5 Cl 0.063      
6 Cl 0.063      


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 1.502 1.502
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.232 0.000 0.000
y 0.000 -35.995 0.000
z 0.000 0.000 -33.235
Traceless
 xyz
x -3.617 0.000 0.000
y 0.000 -0.262 0.000
z 0.000 0.000 3.879
Polar
3z2-r27.758
x2-y2-2.237
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.737 0.000 0.000
y 0.000 7.148 0.000
z 0.000 0.000 7.547


<r2> (average value of r2) Å2
<r2> 134.795
(<r2>)1/2 11.610