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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: HF/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/SDD
 hartrees
Energy at 0K-1209.022728
Energy at 298.15K-1209.025300
HF Energy-1209.022728
Nuclear repulsion energy182.379648
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 HF/SDD
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 2400 2161 66.96      
2 A1 1001 901 206.87      
3 A1 473 426 50.32      
4 A1 174 156 10.10      
5 A2 742 668 0.00      
6 B1 2420 2179 99.36      
7 B1 607 547 68.39      
8 B2 930 837 375.78      
9 B2 531 478 117.48      

Unscaled Zero Point Vibrational Energy (zpe) 4638.9 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 4176.8 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 HF/SDD
ABC
0.42604 0.07621 0.06620

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.815
H2 -1.234 0.000 1.599
H3 1.234 0.000 1.599
Cl4 0.000 1.766 -0.430
Cl5 0.000 -1.766 -0.430

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.46191.46192.16082.1608
H21.46192.46792.95942.9594
H31.46192.46792.95942.9594
Cl42.16082.95942.95943.5322
Cl52.16082.95942.95943.5322

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 115.142 H2 Si1 Cl4 107.996
H2 Si1 Cl5 107.996 H3 Si1 Cl4 107.996
H3 Si1 Cl5 107.996 Cl4 Si1 Cl5 109.640
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.075      
2 H -0.125      
3 H -0.125      
4 Cl -0.413      
5 Cl -0.413      


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 3.339 3.339
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.152 0.000 0.000
y 0.000 -48.892 0.000
z 0.000 0.000 -38.760
Traceless
 xyz
x 3.674 0.000 0.000
y 0.000 -9.436 0.000
z 0.000 0.000 5.762
Polar
3z2-r211.524
x2-y28.739
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.455 0.000 0.000
y 0.000 6.886 0.000
z 0.000 0.000 4.720


<r2> (average value of r2) Å2
<r2> 156.399
(<r2>)1/2 12.506