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

using model chemistry: BLYP/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/6-31G*
 hartrees
Energy at 0K-997.704027
Energy at 298.15K-997.705935
HF Energy-997.704027
Nuclear repulsion energy186.617253
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 BLYP/6-31G*
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 3115 3089 1.14      
2 A1 1617 1604 68.73      
3 A1 1383 1372 1.17      
4 A1 566 561 17.19      
5 A1 289 286 0.04      
6 A2 667 662 0.00      
7 B1 834 827 46.82      
8 B1 448 444 2.56      
9 B2 3203 3177 0.26      
10 B2 1063 1054 97.54      
11 B2 719 714 124.73      
12 B2 368 365 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 7135.5 cm-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 7077.7 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 BLYP/6-31G*
ABC
0.24177 0.10845 0.07487

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.752
C2 0.000 0.000 0.407
H3 0.000 0.940 2.289
H4 0.000 -0.940 2.289
Cl5 0.000 1.491 -0.516
Cl6 0.000 -1.491 -0.516

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.34551.08241.08242.71412.7141
C21.34552.10422.10421.75311.7531
H31.08242.10421.87932.85883.7116
H41.08242.10421.87933.71162.8588
Cl52.71411.75312.85883.71162.9817
Cl62.71411.75313.71162.85882.9817

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 121.746 C1 C2 Cl6 121.746
C2 C1 H3 119.757 C2 C1 H4 119.757
H3 C1 H4 120.486 Cl5 C2 Cl6 116.509
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.266      
2 C -0.132      
3 H 0.167      
4 H 0.167      
5 Cl 0.032      
6 Cl 0.032      


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 1.444 1.444
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.148 0.000 0.000
y 0.000 -36.167 0.000
z 0.000 0.000 -33.499
Traceless
 xyz
x -3.316 0.000 0.000
y 0.000 -0.343 0.000
z 0.000 0.000 3.659
Polar
3z2-r27.318
x2-y2-1.981
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.755 0.000 0.000
y 0.000 7.656 0.000
z 0.000 0.000 7.771


<r2> (average value of r2) Å2
<r2> 139.045
(<r2>)1/2 11.792