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All results from a given calculation for SiH3 (Silyl radical)

using model chemistry: HF/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at HF/6-311G*
 hartrees
Energy at 0K-290.625210
Energy at 298.15K 
HF Energy-290.625210
Nuclear repulsion energy15.719251
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 HF/6-311G*
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 2331 2108 15.51 271.81 0.09 0.16
2 A1 871 788 158.87 3.02 0.11 0.20
3 E 2343 2119 181.48 109.98 0.75 0.86
3 E 2343 2119 181.48 109.98 0.75 0.86
4 E 1015 918 101.07 34.82 0.75 0.86
4 E 1015 918 101.07 34.82 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4958.9 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 4484.9 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 HF/6-311G*
ABC
4.76095 4.76095 2.83040

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.080
H2 0.000 1.404 -0.374
H3 1.215 -0.702 -0.374
H4 -1.215 -0.702 -0.374

Atom - Atom Distances (Å)
  Si1 H2 H3 H4
Si11.47521.47521.4752
H21.47522.43102.4310
H31.47522.43102.4310
H41.47522.43102.4310

picture of Silyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 110.966 H2 Si1 H4 110.966
H3 Si1 H4 110.966
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.324      
2 H -0.108      
3 H -0.108      
4 H -0.108      


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 0.375 0.375
CHELPG        
AIM        
ESP 0.024 0.026 -0.846 0.847


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.305 0.000 0.000
y 0.000 -16.305 0.000
z 0.000 0.000 -16.143
Traceless
 xyz
x -0.081 0.000 0.000
y 0.000 -0.081 0.000
z 0.000 0.000 0.162
Polar
3z2-r20.324
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 3.851 0.000 0.000
y 0.000 3.851 0.000
z 0.000 0.000 2.304


<r2> (average value of r2) Å2
<r2> 16.570
(<r2>)1/2 4.071