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

using model chemistry: HF/daug-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/daug-cc-pVTZ
 hartrees
Energy at 0K-995.932320
Energy at 298.15K-995.934590
HF Energy-995.932320
Nuclear repulsion energy190.866203
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/daug-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 3314 2998 0.75      
2 A1 1815 1642 68.51      
3 A1 1523 1378 0.00      
4 A1 644 583 16.36      
5 A1 318 288 0.02      
6 A2 776 702 0.00      
7 B1 1055 954 46.18      
8 B1 516 467 6.21      
9 B2 3409 3083 0.00      
10 B2 1205 1090 88.44      
11 B2 864 781 84.15      
12 B2 405 366 0.37      

Unscaled Zero Point Vibrational Energy (zpe) 7922.5 cm-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 7166.7 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 HF/daug-cc-pVTZ
ABC
0.25304 0.11345 0.07833

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/daug-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 0.924 2.272
H4 0.000 -0.924 2.272
Cl5 0.000 1.449 -0.514
Cl6 0.000 -1.449 -0.514

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.30721.07111.07112.67122.6712
C21.30722.06692.06691.72551.7255
H31.07112.06691.84812.83463.6594
H41.07112.06691.84813.65942.8346
Cl52.67121.72552.83463.65942.8982
Cl62.67121.72553.65942.83462.8982

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 122.881 C1 C2 Cl6 122.881
C2 C1 H3 120.373 C2 C1 H4 120.373
H3 C1 H4 119.254 Cl5 C2 Cl6 114.238
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -1.150      
2 C 0.505      
3 H 0.674      
4 H 0.674      
5 Cl -0.351      
6 Cl -0.351      


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 1.629 1.629
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.832 0.000 0.000
y 0.000 -36.985 0.000
z 0.000 0.000 -33.841
Traceless
 xyz
x -3.419 0.000 0.000
y 0.000 -0.649 0.000
z 0.000 0.000 4.067
Polar
3z2-r28.135
x2-y2-1.847
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.476 0.000 0.000
y 0.000 8.471 0.000
z 0.000 0.000 9.238


<r2> (average value of r2) Å2
<r2> 134.268
(<r2>)1/2 11.587