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

using model chemistry: M06-2X/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/3-21G*
 hartrees
Energy at 0K-993.082377
Energy at 298.15K-993.084480
HF Energy-993.082377
Nuclear repulsion energy189.364158
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 M06-2X/3-21G*
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 3208 3039 6.52      
2 A1 1706 1616 55.46      
3 A1 1474 1396 0.19      
4 A1 611 579 14.54      
5 A1 293 278 0.04      
6 A2 727 688 0.00      
7 B1 1002 949 68.15      
8 B1 466 441 6.65      
9 B2 3301 3127 1.15      
10 B2 1154 1093 88.93      
11 B2 768 727 97.17      
12 B2 397 376 0.30      

Unscaled Zero Point Vibrational Energy (zpe) 7553.8 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 7155.0 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 M06-2X/3-21G*
ABC
0.24854 0.11185 0.07714

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.746
C2 0.000 0.000 0.423
H3 0.000 0.931 2.297
H4 0.000 -0.931 2.297
Cl5 0.000 1.459 -0.518
Cl6 0.000 -1.459 -0.518

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.32291.08211.08212.69392.6939
C21.32292.09252.09251.73681.7368
H31.08212.09251.86262.86433.6934
H41.08212.09251.86263.69342.8643
Cl52.69391.73682.86433.69342.9189
Cl62.69391.73683.69342.86432.9189

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 122.824 C1 C2 Cl6 122.824
C2 C1 H3 120.608 C2 C1 H4 120.608
H3 C1 H4 118.785 Cl5 C2 Cl6 114.352
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.351      
2 C -0.307      
3 H 0.247      
4 H 0.247      
5 Cl 0.082      
6 Cl 0.082      


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 1.675 1.675
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.956 0.000 0.000
y 0.000 -36.576 0.000
z 0.000 0.000 -33.335
Traceless
 xyz
x -4.000 0.000 0.000
y 0.000 -0.431 0.000
z 0.000 0.000 4.431
Polar
3z2-r28.862
x2-y2-2.380
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.332 0.000 0.000
y 0.000 6.866 0.000
z 0.000 0.000 7.218


<r2> (average value of r2) Å2
<r2> 135.872
(<r2>)1/2 11.656