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

using model chemistry: HF/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/aug-cc-pVTZ
 hartrees
Energy at 0K-995.931997
Energy at 298.15K-995.934278
Nuclear repulsion energy190.851802
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 HF/aug-cc-pVTZ
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 3317 3020 0.77      
2 A1 1815 1653 68.35      
3 A1 1523 1387 0.00      
4 A1 644 586 16.32      
5 A1 318 289 0.02      
6 A2 772 703 0.00      
7 B1 1053 958 46.18      
8 B1 516 469 6.23      
9 B2 3411 3105 0.00      
10 B2 1204 1096 89.07      
11 B2 863 786 83.50      
12 B2 404 368 0.38      

Unscaled Zero Point Vibrational Energy (zpe) 7920.0 cm-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 7210.3 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 HF/aug-cc-pVTZ
ABC
0.25318 0.11338 0.07831

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.730
C2 0.000 0.000 0.423
H3 0.000 0.923 2.272
H4 0.000 -0.923 2.272
Cl5 0.000 1.450 -0.514
Cl6 0.000 -1.450 -0.514

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.30711.07081.07082.67092.6709
C21.30712.06712.06711.72561.7256
H31.07082.06711.84662.83493.6593
H41.07082.06711.84663.65932.8349
Cl52.67091.72562.83493.65932.8992
Cl62.67091.72563.65932.83492.8992

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 122.855 C1 C2 Cl6 122.855
C2 C1 H3 120.425 C2 C1 H4 120.425
H3 C1 H4 119.150 Cl5 C2 Cl6 114.290
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.991      
2 C 0.449      
3 H 0.468      
4 H 0.468      
5 Cl -0.197      
6 Cl -0.197      


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 1.630 1.630
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.865 0.000 0.000
y 0.000 -36.978 0.000
z 0.000 0.000 -33.844
Traceless
 xyz
x -3.454 0.000 0.000
y 0.000 -0.624 0.000
z 0.000 0.000 4.077
Polar
3z2-r28.155
x2-y2-1.887
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.448 0.000 0.000
y 0.000 8.441 0.000
z 0.000 0.000 9.203


<r2> (average value of r2) Å2
<r2> 134.303
(<r2>)1/2 11.589