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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: wB97X-D/CEP-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 wB97X-D/CEP-31G
 hartrees
Energy at 0K-20.587275
Energy at 298.15K 
HF Energy-20.587275
Nuclear repulsion energy15.313673
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 wB97X-D/CEP-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 2223 2223 59.47 254.18 0.02 0.04
2 A1 902 902 260.57 19.37 0.74 0.85
3 A1 477 477 52.29 20.46 0.36 0.53
4 E 2265 2265 157.25 125.17 0.75 0.86
4 E 2265 2265 156.70 125.14 0.75 0.86
5 E 914 914 64.37 36.64 0.75 0.86
5 E 914 914 64.35 36.89 0.75 0.86
6 E 631 631 21.39 23.26 0.75 0.86
6 E 631 631 21.37 23.31 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5611.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5611.6 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 wB97X-D/CEP-31G
ABC
2.71365 0.19576 0.19576

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.059
Cl2 0.000 0.000 1.138
H3 0.000 1.433 -1.503
H4 1.241 -0.717 -1.503
H5 -1.241 -0.717 -1.503

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.19691.50061.50061.5006
Cl22.19693.00493.00493.0049
H31.50063.00492.48272.4827
H41.50063.00492.48272.4827
H51.50063.00492.48272.4827

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 107.214 Cl2 Si1 H4 107.214
Cl2 Si1 H5 107.214 H3 Si1 H4 111.631
H3 Si1 H5 111.631 H4 Si1 H5 111.631
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.452      
2 Cl -0.321      
3 H -0.044      
4 H -0.044      
5 H -0.044      


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 -3.280 3.280
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.129 0.000 0.000
y 0.000 -26.129 0.000
z 0.000 0.000 -26.372
Traceless
 xyz
x 0.121 0.000 0.000
y 0.000 0.121 0.000
z 0.000 0.000 -0.242
Polar
3z2-r2-0.485
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 3.093 0.000 0.000
y 0.000 3.099 0.000
z 0.000 0.000 5.839


<r2> (average value of r2) Å2
<r2> 42.863
(<r2>)1/2 6.547