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

using model chemistry: HF/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-995.845014
Energy at 298.15K-995.847290
Nuclear repulsion energy190.811374
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(2df,p)
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 3330 3016 0.87      
2 A1 1836 1663 55.82      
3 A1 1525 1381 0.01      
4 A1 647 586 17.79      
5 A1 319 288 0.07      
6 A2 776 703 0.00      
7 B1 1058 958 42.35      
8 B1 517 468 3.02      
9 B2 3427 3103 0.00      
10 B2 1202 1089 98.25      
11 B2 867 785 83.03      
12 B2 404 366 0.49      

Unscaled Zero Point Vibrational Energy (zpe) 7954.7 cm-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 7203.0 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 HF/6-31G(2df,p)
ABC
0.25289 0.11340 0.07829

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.731
C2 0.000 0.000 0.422
H3 0.000 0.924 2.276
H4 0.000 -0.924 2.276
Cl5 0.000 1.449 -0.514
Cl6 0.000 -1.449 -0.514

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.30851.07271.07272.67182.6718
C21.30852.07102.07101.72531.7253
H31.07272.07101.84802.83833.6624
H41.07272.07101.84803.66242.8383
Cl52.67181.72532.83833.66242.8989
Cl62.67181.72533.66242.83832.8989

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 122.850 C1 C2 Cl6 122.850
C2 C1 H3 120.526 C2 C1 H4 120.526
H3 C1 H4 118.948 Cl5 C2 Cl6 114.301
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.351      
2 C 0.116      
3 H 0.190      
4 H 0.190      
5 Cl -0.072      
6 Cl -0.072      


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 1.678 1.678
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.464 0.000 0.000
y 0.000 -36.691 0.000
z 0.000 0.000 -33.485
Traceless
 xyz
x -3.376 0.000 0.000
y 0.000 -0.717 0.000
z 0.000 0.000 4.092
Polar
3z2-r28.185
x2-y2-1.773
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.733 0.000 0.000
y 0.000 7.314 0.000
z 0.000 0.000 8.048


<r2> (average value of r2) Å2
<r2> 134.127
(<r2>)1/2 11.581