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

using model chemistry: wB97X-D/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-997.819086
Energy at 298.15K-997.821199
HF Energy-997.819086
Nuclear repulsion energy190.207246
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/cc-pVTZ
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 3193 3052 2.26      
2 A1 1700 1625 81.24      
3 A1 1415 1352 0.06      
4 A1 613 586 16.07      
5 A1 303 289 0.03      
6 A2 702 671 0.00      
7 B1 921 880 48.80      
8 B1 487 465 5.15      
9 B2 3294 3149 0.21      
10 B2 1117 1067 93.67      
11 B2 800 765 89.95      
12 B2 381 364 0.42      

Unscaled Zero Point Vibrational Energy (zpe) 7461.3 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 7133.0 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 wB97X-D/cc-pVTZ
ABC
0.24999 0.11310 0.07787

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.719
C2 0.000 0.000 0.403
H3 0.000 0.933 2.247
H4 0.000 -0.933 2.247
Cl5 0.000 1.466 -0.507
Cl6 0.000 -1.466 -0.507

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.31621.07181.07182.66562.6656
C21.31622.06652.06651.72581.7258
H31.07182.06651.86562.80503.6523
H41.07182.06651.86563.65232.8050
Cl52.66561.72582.80503.65232.9329
Cl62.66561.72583.65232.80502.9329

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 121.816 C1 C2 Cl6 121.816
C2 C1 H3 119.503 C2 C1 H4 119.503
H3 C1 H4 120.995 Cl5 C2 Cl6 116.367
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.239      
2 C 0.043      
3 H 0.146      
4 H 0.146      
5 Cl -0.048      
6 Cl -0.048      


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 1.405 1.405
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.223 0.000 0.000
y 0.000 -36.102 0.000
z 0.000 0.000 -33.583
Traceless
 xyz
x -3.381 0.000 0.000
y 0.000 -0.198 0.000
z 0.000 0.000 3.579
Polar
3z2-r27.158
x2-y2-2.122
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.062 0.000 0.000
y 0.000 8.061 0.000
z 0.000 0.000 8.482


<r2> (average value of r2) Å2
<r2> 134.612
(<r2>)1/2 11.602