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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: mPW1PW91/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at mPW1PW91/6-31G*
 hartrees
Energy at 0K-751.525527
Energy at 298.15K 
HF Energy-751.525527
Nuclear repulsion energy85.953322
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 mPW1PW91/6-31G*
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 2293 2174 70.29 215.77 0.01 0.03
2 A1 961 912 303.56 18.02 0.72 0.84
3 A1 554 525 71.04 10.32 0.31 0.47
4 E 2309 2189 145.37 72.58 0.75 0.86
4 E 2309 2189 145.39 72.57 0.75 0.86
5 E 952 903 67.67 22.23 0.75 0.86
5 E 952 903 67.68 22.24 0.75 0.86
6 E 664 629 29.76 13.56 0.75 0.86
6 E 664 629 29.76 13.56 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5827.9 cm-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 5526.6 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 mPW1PW91/6-31G*
ABC
2.82935 0.21943 0.21943

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.991
Cl2 0.000 0.000 1.074
H3 0.000 1.404 -1.463
H4 1.216 -0.702 -1.463
H5 -1.216 -0.702 -1.463

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.06501.48121.48121.4812
Cl22.06502.89992.89992.8999
H31.48122.89992.43142.4314
H41.48122.89992.43142.4314
H51.48122.89992.43142.4314

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.601 Cl2 Si1 H4 108.601
Cl2 Si1 H5 108.601 H3 Si1 H4 110.327
H3 Si1 H5 110.327 H4 Si1 H5 110.327
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.422      
2 Cl -0.278      
3 H -0.048      
4 H -0.048      
5 H -0.048      


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 -1.775 1.775
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.601 0.000 0.000
y 0.000 -27.601 0.000
z 0.000 0.000 -27.086
Traceless
 xyz
x -0.257 0.000 0.000
y 0.000 -0.257 0.000
z 0.000 0.000 0.515
Polar
3z2-r21.030
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 3.899 0.000 0.000
y 0.000 3.899 0.000
z 0.000 0.000 5.509


<r2> (average value of r2) Å2
<r2> 62.829
(<r2>)1/2 7.926