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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: B1B95/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B1B95/3-21G*
 hartrees
Energy at 0K-748.036389
Energy at 298.15K 
HF Energy-748.036389
Nuclear repulsion energy86.553740
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 B1B95/3-21G*
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 2308 2204 59.38 192.00 0.01 0.03
2 A1 975 931 301.31 17.30 0.73 0.85
3 A1 568 542 67.74 9.49 0.32 0.48
4 E 2321 2217 115.43 61.95 0.75 0.86
4 E 2321 2217 115.49 61.95 0.75 0.86
5 E 958 914 63.66 22.55 0.75 0.86
5 E 958 914 63.69 22.58 0.75 0.86
6 E 679 648 33.80 11.97 0.75 0.86
6 E 679 648 33.77 11.94 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5882.8 cm-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 5617.5 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 B1B95/3-21G*
ABC
2.84387 0.22294 0.22294

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -0.982
Cl2 0.000 0.000 1.066
H3 0.000 1.400 -1.457
H4 1.213 -0.700 -1.457
H5 -1.213 -0.700 -1.457

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.04731.47881.47881.4788
Cl22.04732.88562.88562.8856
H31.47882.88562.42522.4252
H41.47882.88562.42522.4252
H51.47882.88562.42522.4252

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 108.767 Cl2 Si1 H4 108.767
Cl2 Si1 H5 108.767 H3 Si1 H4 110.166
H3 Si1 H5 110.166 H4 Si1 H5 110.166
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.435      
2 Cl -0.309      
3 H -0.042      
4 H -0.042      
5 H -0.042      


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 -1.655 1.655
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.801 0.000 0.000
y 0.000 -27.801 0.000
z 0.000 0.000 -27.269
Traceless
 xyz
x -0.266 0.000 0.000
y 0.000 -0.266 0.000
z 0.000 0.000 0.533
Polar
3z2-r21.065
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 3.717 0.000 0.000
y 0.000 3.718 0.000
z 0.000 0.000 5.391


<r2> (average value of r2) Å2
<r2> 62.303
(<r2>)1/2 7.893