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

using model chemistry: HF/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 HF/STO-3G
 hartrees
Energy at 0K-985.074504
Energy at 298.15K-985.076596
Nuclear repulsion energy186.354290
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/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 3656 2985 87.50      
2 A1 2007 1638 21.64      
3 A1 1634 1334 0.20      
4 A1 687 561 19.42      
5 A1 306 250 3.17      
6 A2 839 685 0.00      
7 B1 1134 926 22.71      
8 B1 501 409 1.04      
9 B2 3817 3116 18.44      
10 B2 1315 1073 121.59      
11 B2 965 788 33.45      
12 B2 394 322 0.47      

Unscaled Zero Point Vibrational Energy (zpe) 8627.4 cm-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 7044.3 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/STO-3G
ABC
0.24603 0.10662 0.07439

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.750
C2 0.000 0.000 0.438
H3 0.000 0.928 2.309
H4 0.000 -0.928 2.309
Cl5 0.000 1.495 -0.522
Cl6 0.000 -1.495 -0.522

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.31151.08311.08312.71972.7197
C21.31152.08802.08801.77701.7770
H31.08312.08801.85522.88723.7261
H41.08312.08801.85523.72612.8872
Cl52.71971.77702.88723.72612.9906
Cl62.71971.77703.72612.88722.9906

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 122.707 C1 C2 Cl6 122.707
C2 C1 H3 121.078 C2 C1 H4 121.078
H3 C1 H4 117.845 Cl5 C2 Cl6 114.585
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.107      
2 C 0.080      
3 H 0.107      
4 H 0.107      
5 Cl -0.094      
6 Cl -0.094      


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 2.374 2.374
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.066 0.000 0.000
y 0.000 -37.248 0.000
z 0.000 0.000 -31.908
Traceless
 xyz
x -0.488 0.000 0.000
y 0.000 -3.761 0.000
z 0.000 0.000 4.249
Polar
3z2-r28.498
x2-y22.182
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.470 0.000 0.000
y 0.000 4.038 0.000
z 0.000 0.000 4.280


<r2> (average value of r2) Å2
<r2> 138.887
(<r2>)1/2 11.785