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

using model chemistry: HF/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-290.638038
Energy at 298.15K 
HF Energy-290.638038
Nuclear repulsion energy15.715631
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/6-311+G(3df,2p)
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 2303 2093 18.57 255.14 0.07 0.12
2 A1 882 802 108.68 10.39 0.18 0.30
3 E 2319 2107 163.04 81.10 0.75 0.86
3 E 2319 2107 163.04 81.10 0.75 0.86
4 E 1010 918 76.09 7.47 0.75 0.86
4 E 1010 918 76.09 7.47 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4921.6 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 4471.8 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/6-311+G(3df,2p)
ABC
4.75084 4.75084 2.83540

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.081
H2 0.000 1.402 -0.378
H3 1.214 -0.701 -0.378
H4 -1.214 -0.701 -0.378

Atom - Atom Distances (Å)
  Si1 H2 H3 H4
Si11.47561.47561.4756
H21.47562.42882.4288
H31.47562.42882.4288
H41.47562.42882.4288

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 110.773 H2 Si1 H4 110.773
H3 Si1 H4 110.773
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.230      
2 H -0.077      
3 H -0.077      
4 H -0.077      


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 -0.001 0.001
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.082 0.000 0.000
y 0.000 -16.082 0.000
z 0.000 0.000 -16.431
Traceless
 xyz
x 0.174 0.000 0.000
y 0.000 0.174 0.000
z 0.000 0.000 -0.349
Polar
3z2-r2-0.697
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 4.702 0.000 0.000
y 0.000 4.702 0.000
z 0.000 0.000 4.400


<r2> (average value of r2) Å2
<r2> 16.538
(<r2>)1/2 4.067