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

using model chemistry: wB97X-D/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/TZVP
 hartrees
Energy at 0K-997.790881
Energy at 298.15K-997.792991
HF Energy-997.790881
Nuclear repulsion energy189.333322
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 wB97X-D/TZVP
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 3197 3053 2.94      
2 A1 1704 1627 87.95      
3 A1 1418 1355 0.00      
4 A1 609 581 18.37      
5 A1 304 291 0.04      
6 A2 703 672 0.00      
7 B1 928 886 51.07      
8 B1 482 460 7.55      
9 B2 3298 3150 0.33      
10 B2 1115 1065 110.12      
11 B2 794 758 96.44      
12 B2 386 368 0.24      

Unscaled Zero Point Vibrational Energy (zpe) 7468.7 cm-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 7132.6 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 wB97X-D/TZVP
ABC
0.24869 0.11174 0.07710

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.723
C2 0.000 0.000 0.406
H3 0.000 0.934 2.252
H4 0.000 -0.934 2.252
Cl5 0.000 1.473 -0.508
Cl6 0.000 -1.473 -0.508

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.31691.07361.07362.67302.6730
C21.31692.06922.06921.73321.7332
H31.07362.06921.86752.81253.6621
H41.07362.06921.86753.66212.8125
Cl52.67301.73322.81253.66212.9454
Cl62.67301.73323.66212.81252.9454

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 121.821 C1 C2 Cl6 121.821
C2 C1 H3 119.566 C2 C1 H4 119.566
H3 C1 H4 120.867 Cl5 C2 Cl6 116.358
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.243      
2 C -0.034      
3 H 0.164      
4 H 0.164      
5 Cl -0.026      
6 Cl -0.026      


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 1.539 1.539
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.530 0.000 0.000
y 0.000 -36.293 0.000
z 0.000 0.000 -33.632
Traceless
 xyz
x -3.567 0.000 0.000
y 0.000 -0.212 0.000
z 0.000 0.000 3.779
Polar
3z2-r27.558
x2-y2-2.237
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.822 0.000 0.000
y 0.000 7.603 0.000
z 0.000 0.000 8.083


<r2> (average value of r2) Å2
<r2> 135.812
(<r2>)1/2 11.654