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All results from a given calculation for SiH3Cl (chlorosilane)

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 C3V 1A1
Energy calculated at LSDA/6-31G
 hartrees
Energy at 0K-749.438129
Energy at 298.15K-749.441234
Nuclear repulsion energy82.363114
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 2138 2095 50.73      
2 A1 858 841 199.27      
3 A1 485 476 40.98      
4 E 2181 2137 106.63      
4 E 2181 2137 106.63      
5 E 863 845 39.30      
5 E 863 845 39.31      
6 E 593 581 17.48      
6 E 593 581 17.47      

Unscaled Zero Point Vibrational Energy (zpe) 5377.5 cm-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 5268.4 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 LSDA/6-31G
ABC
2.70911 0.19952 0.19952

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.046
Cl2 0.000 0.000 1.127
H3 0.000 1.435 -1.506
H4 1.242 -0.717 -1.506
H5 -1.242 -0.717 -1.506

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.17261.50651.50651.5065
Cl22.17262.99792.99792.9979
H31.50652.99792.48482.4848
H41.50652.99792.48482.4848
H51.50652.99792.48482.4848

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 107.770 Cl2 Si1 H4 107.770
Cl2 Si1 H5 107.770 H3 Si1 H4 111.118
H3 Si1 H5 111.118 H4 Si1 H5 111.118
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 0.385      
2 Cl -0.303      
3 H -0.028      
4 H -0.028      
5 H -0.028      


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 -2.710 2.710
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.034 0.000 0.000
y 0.000 -28.034 0.000
z 0.000 0.000 -27.871
Traceless
 xyz
x -0.081 0.000 0.000
y 0.000 -0.081 0.000
z 0.000 0.000 0.163
Polar
3z2-r20.325
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.870 0.000 0.000
y 0.000 3.870 0.000
z 0.000 0.000 6.344


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000