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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: LSDA/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/3-21G
 hartrees
Energy at 0K-1202.057243
Energy at 298.15K-1202.059639
HF Energy-1202.057243
Nuclear repulsion energy182.955925
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 LSDA/3-21G
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 2188 2152 44.91      
2 A1 860 846 97.68      
3 A1 462 454 32.03      
4 A1 163 161 6.09      
5 A2 669 658 0.00      
6 B1 2224 2188 68.34      
7 B1 514 506 29.34      
8 B2 804 791 185.01      
9 B2 528 519 94.78      

Unscaled Zero Point Vibrational Energy (zpe) 4206.1 cm-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 4137.1 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 LSDA/3-21G
ABC
0.43818 0.07622 0.06659

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.798
H2 -1.268 0.000 1.592
H3 1.268 0.000 1.592
Cl4 0.000 1.765 -0.422
Cl5 0.000 -1.765 -0.422

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.49591.49592.14592.1459
H21.49592.53612.96302.9630
H31.49592.53612.96302.9630
Cl42.14592.96302.96303.5305
Cl52.14592.96302.96303.5305

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 115.922 H2 Si1 Cl4 107.557
H2 Si1 Cl5 107.557 H3 Si1 Cl4 107.557
H3 Si1 Cl5 107.557 Cl4 Si1 Cl5 110.690
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.592      
2 H -0.009      
3 H -0.009      
4 Cl -0.287      
5 Cl -0.287      


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 2.575 2.575
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.895 0.000 0.000
y 0.000 -46.075 0.000
z 0.000 0.000 -38.529
Traceless
 xyz
x 2.407 0.000 0.000
y 0.000 -6.863 0.000
z 0.000 0.000 4.456
Polar
3z2-r28.912
x2-y26.180
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.875 0.000 0.000
y 0.000 8.100 0.000
z 0.000 0.000 5.343


<r2> (average value of r2) Å2
<r2> 155.124
(<r2>)1/2 12.455