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All results from a given calculation for SiCl2 (Dichlorosilylene)

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/6-31G*
 hartrees
Energy at 0K-1209.950406
Energy at 298.15K-1209.950213
Nuclear repulsion energy165.976635
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 B3LYPultrafine/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 500 479 94.28      
2 A1 191 183 2.50      
3 B2 496 475 208.11      

Unscaled Zero Point Vibrational Energy (zpe) 593.4 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 568.5 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 B3LYPultrafine/6-31G*
ABC
0.48126 0.08938 0.07538

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.938
Cl2 0.000 1.642 -0.386
Cl3 0.000 -1.642 -0.386

Atom - Atom Distances (Å)
  Si1 Cl2 Cl3
Si12.10942.1094
Cl22.10943.2843
Cl32.10943.2843

picture of Dichlorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 Cl3 102.246
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.494      
2 Cl -0.247      
3 Cl -0.247      


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 1.388 1.388
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.990 0.000 0.000
y 0.000 -41.646 0.000
z 0.000 0.000 -38.471
Traceless
 xyz
x 4.069 0.000 0.000
y 0.000 -4.416 0.000
z 0.000 0.000 0.347
Polar
3z2-r20.694
x2-y25.656
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.450 0.000 0.000
y 0.000 9.041 0.000
z 0.000 0.000 6.504


<r2> (average value of r2) Å2
<r2> 133.243
(<r2>)1/2 11.543