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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: LSDA/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 LSDA/6-31G*
 hartrees
Energy at 0K-1207.999523
Energy at 298.15K-1208.002087
HF Energy-1207.999523
Nuclear repulsion energy191.248212
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/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 2223 2181 71.00      
2 A1 906 889 103.27      
3 A1 525 515 42.88      
4 A1 180 177 3.39      
5 A2 680 667 0.00      
6 B1 2243 2201 96.10      
7 B1 570 559 33.66      
8 B2 845 829 240.70      
9 B2 593 582 123.74      

Unscaled Zero Point Vibrational Energy (zpe) 4381.8 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 4299.9 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 LSDA/6-31G*
ABC
0.47407 0.08386 0.07318

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.758
H2 -1.243 0.000 1.579
H3 1.243 0.000 1.579
Cl4 0.000 1.682 -0.405
Cl5 0.000 -1.682 -0.405

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.48931.48932.04542.0454
H21.48932.48522.88312.8831
H31.48932.48522.88312.8831
Cl42.04542.88312.88313.3643
Cl52.04542.88312.88313.3643

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 113.101 H2 Si1 Cl4 108.275
H2 Si1 Cl5 108.275 H3 Si1 Cl4 108.275
H3 Si1 Cl5 108.275 Cl4 Si1 Cl5 110.654
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.318      
2 H 0.013      
3 H 0.013      
4 Cl -0.172      
5 Cl -0.172      


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 1.503 1.503
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.920 0.000 0.000
y 0.000 -41.705 0.000
z 0.000 0.000 -37.693
Traceless
 xyz
x 0.779 0.000 0.000
y 0.000 -3.398 0.000
z 0.000 0.000 2.619
Polar
3z2-r25.238
x2-y22.785
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.681 0.000 0.000
y 0.000 7.488 0.000
z 0.000 0.000 5.761


<r2> (average value of r2) Å2
<r2> 142.555
(<r2>)1/2 11.940