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

using model chemistry: B1B95/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/STO-3G
 hartrees
Energy at 0K-986.901204
Energy at 298.15K-986.903042
Nuclear repulsion energy184.757598
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 B1B95/STO-3G
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 3422 3022 75.13      
2 A1 1814 1602 40.24      
3 A1 1490 1316 0.05      
4 A1 632 558 16.83      
5 A1 283 250 2.09      
6 A2 738 652 0.00      
7 B1 952 841 31.29      
8 B1 457 404 0.22      
9 B2 3582 3163 16.78      
10 B2 1193 1053 121.42      
11 B2 868 766 39.16      
12 B2 359 317 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 7894.4 cm-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 6970.8 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 B1B95/STO-3G
ABC
0.24066 0.10517 0.07319

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.772
C2 0.000 0.000 0.437
H3 0.000 0.941 2.333
H4 0.000 -0.941 2.333
Cl5 0.000 1.505 -0.527
Cl6 0.000 -1.505 -0.527

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.33531.09511.09512.74842.7484
C21.33532.11622.11621.78771.7877
H31.09512.11621.88192.91483.7633
H41.09512.11621.88193.76332.9148
Cl52.74841.78772.91483.76333.0109
Cl62.74841.78773.76332.91483.0109

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 122.634 C1 C2 Cl6 122.634
C2 C1 H3 120.768 C2 C1 H4 120.768
H3 C1 H4 118.464 Cl5 C2 Cl6 114.731
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.148      
2 C 0.051      
3 H 0.119      
4 H 0.119      
5 Cl -0.071      
6 Cl -0.071      


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 2.032 2.032
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.098 0.000 0.000
y 0.000 -36.150 0.000
z 0.000 0.000 -31.729
Traceless
 xyz
x -1.158 0.000 0.000
y 0.000 -2.737 0.000
z 0.000 0.000 3.895
Polar
3z2-r27.789
x2-y21.053
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.513 0.000 0.000
y 0.000 4.323 0.000
z 0.000 0.000 4.217


<r2> (average value of r2) Å2
<r2> 140.588
(<r2>)1/2 11.857