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All results from a given calculation for CHClCHCl (Ethene, 1,2-dichloro-, (Z)-)

using model chemistry: BLYP/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 BLYP/6-31G(2df,p)
 hartrees
Energy at 0K-997.718064
Energy at 298.15K-997.720039
Nuclear repulsion energy182.391053
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(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 3151 3133 2.25      
2 A1 1587 1578 34.92      
3 A1 1173 1167 0.14      
4 A1 675 671 20.69      
5 A1 160 159 0.24      
6 A2 846 841 0.00      
7 A2 403 400 0.00      
8 B1 685 682 42.53      
9 B2 3129 3112 11.41      
10 B2 1268 1261 28.03      
11 B2 811 806 79.22      
12 B2 552 549 7.95      

Unscaled Zero Point Vibrational Energy (zpe) 7219.6 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 7179.9 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(2df,p)
ABC
0.38394 0.07991 0.06614

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.670 0.967
C2 0.000 -0.670 0.967
H3 0.000 1.228 1.903
H4 0.000 -1.228 1.903
Cl5 0.000 1.679 -0.453
Cl6 0.000 -1.679 -0.453

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.33951.08922.11581.74272.7450
C21.33952.11581.08922.74501.7427
H31.08922.11582.45642.39873.7419
H42.11581.08922.45643.74192.3987
Cl51.74272.74502.39873.74193.3580
Cl62.74501.74273.74192.39873.3580

picture of Ethene, 1,2-dichloro-, (Z)- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 120.844 C1 C2 Cl6 125.388
C2 C1 H3 120.844 C2 C1 Cl5 125.388
H3 C1 Cl5 113.768 H4 C2 Cl6 113.768
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.033      
2 C -0.033      
3 H 0.137      
4 H 0.137      
5 Cl -0.104      
6 Cl -0.104      


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 1.910 1.910
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.909 0.000 0.000
y 0.000 -37.136 0.000
z 0.000 0.000 -32.338
Traceless
 xyz
x -3.172 0.000 0.000
y 0.000 -2.012 0.000
z 0.000 0.000 5.184
Polar
3z2-r210.368
x2-y2-0.773
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.804 0.000 0.000
y 0.000 9.536 0.000
z 0.000 0.000 6.896


<r2> (average value of r2) Å2
<r2> 152.060
(<r2>)1/2 12.331