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All results from a given calculation for HSiCl (Chlorosilylene)

using model chemistry: B3LYP/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3LYP/6-31G**
 hartrees
Energy at 0K-750.280645
Energy at 298.15K 
HF Energy-750.280645
Nuclear repulsion energy67.802820
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 B3LYP/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 A' 2021 1941 340.15 189.29 0.47 0.64
2 A' 814 782 56.53 21.42 0.75 0.86
3 A' 502 483 105.21 21.67 0.43 0.60

Unscaled Zero Point Vibrational Energy (zpe) 1668.5 cm-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 1603.1 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 B3LYP/6-31G**
ABC
7.47327 0.23735 0.23004

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.048 1.118 0.000
Cl2 0.048 -0.994 0.000
H3 -1.479 1.246 0.000

Atom - Atom Distances (Å)
  Si1 Cl2 H3
Si12.11141.5322
Cl22.11142.7110
H31.53222.7110

picture of Chlorosilylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 94.820
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.391      
2 Cl -0.271      
3 H -0.120      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.389 1.411 0.000 1.463
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.392 -1.078 0.000
y -1.078 -27.015 0.000
z 0.000 0.000 -24.012
Traceless
 xyz
x -2.878 -1.078 0.000
y -1.078 -0.813 0.000
z 0.000 0.000 3.691
Polar
3z2-r27.382
x2-y2-1.377
xy-1.078
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.560 -0.333 0.000
y -0.333 7.109 0.000
z 0.000 0.000 3.795


<r2> (average value of r2) Å2
<r2> 54.623
(<r2>)1/2 7.391