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

using model chemistry: HF/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 HF/6-31G
 hartrees
Energy at 0K-995.747333
Energy at 298.15K-995.749560
Nuclear repulsion energy185.953656
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/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 3366 3039 1.81      
2 A1 1858 1678 48.21      
3 A1 1570 1417 0.21      
4 A1 599 541 19.04      
5 A1 303 274 0.57      
6 A2 787 711 0.00      
7 B1 1155 1043 68.40      
8 B1 515 465 8.09      
9 B2 3464 3128 0.15      
10 B2 1233 1113 109.25      
11 B2 811 732 95.78      
12 B2 404 365 0.41      

Unscaled Zero Point Vibrational Energy (zpe) 8033.2 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 7253.2 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/6-31G
ABC
0.24321 0.10652 0.07408

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.759
C2 0.000 0.000 0.450
H3 0.000 0.920 2.308
H4 0.000 -0.920 2.308
Cl5 0.000 1.496 -0.526
Cl6 0.000 -1.496 -0.526

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.30891.07061.07062.73132.7313
C21.30892.07242.07241.78641.7864
H31.07062.07241.83912.89143.7234
H41.07062.07241.83913.72342.8914
Cl52.73131.78642.89143.72342.9924
Cl62.73131.78643.72342.89142.9924

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 123.121 C1 C2 Cl6 123.121
C2 C1 H3 120.808 C2 C1 H4 120.808
H3 C1 H4 118.384 Cl5 C2 Cl6 113.759
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.255 -0.329    
2 C -0.449 0.212    
3 H 0.224 0.188    
4 H 0.224 0.188    
5 Cl 0.128 -0.129    
6 Cl 0.128 -0.129    


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 2.434 2.434
CHELPG 0.000 0.000 2.503 2.503
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.207 0.000 0.000
y 0.000 -38.732 0.000
z 0.000 0.000 -33.272
Traceless
 xyz
x -3.206 0.000 0.000
y 0.000 -2.492 0.000
z 0.000 0.000 5.698
Polar
3z2-r211.396
x2-y2-0.476
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.956 0.000 0.000
y 0.000 6.980 0.000
z 0.000 0.000 7.261


<r2> (average value of r2) Å2
<r2> 140.790
(<r2>)1/2 11.865