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All results from a given calculation for SiH2Cl2 (dichlorosilane)

using model chemistry: LSDA/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-1208.117161
Energy at 298.15K-1208.119717
HF Energy-1208.117161
Nuclear repulsion energy191.838432
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/aug-cc-pVTZ
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 2196 2175 45.63      
2 A1 892 884 76.99      
3 A1 522 517 37.21      
4 A1 176 175 2.27      
5 A2 666 660 0.00      
6 B1 2217 2196 54.46      
7 B1 564 558 23.92      
8 B2 813 806 181.29      
9 B2 583 578 117.75      

Unscaled Zero Point Vibrational Energy (zpe) 4314.4 cm-1
Scaled (by 0.9906) Zero Point Vibrational Energy (zpe) 4273.8 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 LSDA/aug-cc-pVTZ
ABC
0.46654 0.08511 0.07395

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.767
H2 -1.243 0.000 1.582
H3 1.243 0.000 1.582
Cl4 0.000 1.670 -0.409
Cl5 0.000 -1.670 -0.409

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.48601.48602.04192.0419
H21.48602.48532.87982.8798
H31.48602.48532.87982.8798
Cl42.04192.87982.87983.3392
Cl52.04192.87982.87983.3392

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 113.488 H2 Si1 Cl4 108.403
H2 Si1 Cl5 108.403 H3 Si1 Cl4 108.403
H3 Si1 Cl5 108.403 Cl4 Si1 Cl5 109.702
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.785      
2 H -0.136      
3 H -0.136      
4 Cl -0.256      
5 Cl -0.256      


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 1.217 1.217
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.184 0.000 0.000
y 0.000 -41.046 0.000
z 0.000 0.000 -37.955
Traceless
 xyz
x 0.317 0.000 0.000
y 0.000 -2.477 0.000
z 0.000 0.000 2.160
Polar
3z2-r24.320
x2-y21.863
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.215 0.000 0.000
y 0.000 9.883 0.000
z 0.000 0.000 8.134


<r2> (average value of r2) Å2
<r2> 141.384
(<r2>)1/2 11.890