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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-1207.910339
Energy at 298.15K-1207.912701
HF Energy-1207.910339
Nuclear repulsion energy182.208195
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 2162 2118 59.44      
2 A1 851 834 95.61      
3 A1 465 455 31.43      
4 A1 156 153 5.53      
5 A2 638 625 0.00      
6 B1 2204 2159 84.83      
7 B1 521 511 26.66      
8 B2 790 774 181.78      
9 B2 528 518 98.45      

Unscaled Zero Point Vibrational Energy (zpe) 4157.1 cm-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 4072.7 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
0.43046 0.07588 0.06616

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 0.806
H2 -1.272 0.000 1.606
H3 1.272 0.000 1.606
Cl4 0.000 1.769 -0.426
Cl5 0.000 -1.769 -0.426

Atom - Atom Distances (Å)
  Si1 H2 H3 Cl4 Cl5
Si11.50251.50252.15592.1559
H21.50252.54352.97932.9793
H31.50252.54352.97932.9793
Cl42.15592.97932.97933.5384
Cl52.15592.97932.97933.5384

picture of dichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 115.658 H2 Si1 Cl4 107.714
H2 Si1 Cl5 107.714 H3 Si1 Cl4 107.714
H3 Si1 Cl5 107.714 Cl4 Si1 Cl5 110.299
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 0.480      
2 H -0.005      
3 H -0.005      
4 Cl -0.235      
5 Cl -0.235      


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 2.652 2.652
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.451 0.000 0.000
y 0.000 -45.752 0.000
z 0.000 0.000 -38.050
Traceless
 xyz
x 2.450 0.000 0.000
y 0.000 -7.001 0.000
z 0.000 0.000 4.551
Polar
3z2-r29.102
x2-y26.300
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.229 0.000 0.000
y 0.000 8.376 0.000
z 0.000 0.000 5.673


<r2> (average value of r2) Å2
<r2> 155.738
(<r2>)1/2 12.480