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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: B97D3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/6-31G*
 hartrees
Energy at 0K-1211.181895
Energy at 298.15K-1211.184445
HF Energy-1211.181895
Nuclear repulsion energy 
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 B97D3/6-31G*
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 2237 2193 93.92      
2 A1 934 916 126.07      
3 A1 500 491 45.05      
4 A1 181 177 3.51      
5 A2 692 678 0.00      
6 B1 2257 2213 132.70      
7 B1 577 566 39.02      
8 B2 866 849 275.39      
9 B2 561 550 136.89      

Unscaled Zero Point Vibrational Energy (zpe) 4402.7 cm-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 4316.4 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 B97D3/6-31G*
ABC
0.46656 0.08164 0.07129

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.767
H2 -1.236 0.000 1.586
H3 1.236 0.000 1.586
Cl4 0.000 1.705 -0.409
Cl5 0.000 -1.705 -0.409

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.48311.48312.07132.0713
H21.48312.47222.90112.9011
H31.48312.47222.90112.9011
Cl42.07132.90112.90113.4108
Cl52.07132.90112.90113.4108

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 112.913 H2 Si1 Cl4 108.277
H2 Si1 Cl5 108.277 H3 Si1 Cl4 108.277
H3 Si1 Cl5 108.277 Cl4 Si1 Cl5 110.842
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.497      
2 H -0.028      
3 H -0.028      
4 Cl -0.220      
5 Cl -0.220      


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 1.613 1.613
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.824 0.000 0.000
y 0.000 -42.047 0.000
z 0.000 0.000 -37.587
Traceless
 xyz
x 0.994 0.000 0.000
y 0.000 -3.842 0.000
z 0.000 0.000 2.848
Polar
3z2-r25.697
x2-y23.224
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.569 0.000 0.000
y 0.000 7.479 0.000
z 0.000 0.000 5.667


<r2> (average value of r2) Å2
<r2> 145.549
(<r2>)1/2 12.064