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

using model chemistry: wB97X-D/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at wB97X-D/STO-3G
 hartrees
Energy at 0K-287.842962
Energy at 298.15K 
HF Energy-287.842962
Nuclear repulsion energy16.037551
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/STO-3G
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 2631 2631 0.19 80.28 0.06 0.11
2 A1 1000 1000 116.54 7.15 0.65 0.79
3 E 2705 2705 43.94 34.05 0.75 0.86
3 E 2705 2705 43.93 34.05 0.75 0.86
4 E 1133 1133 71.86 19.06 0.75 0.86
4 E 1133 1133 71.81 19.06 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5654.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5654.2 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/STO-3G
ABC
4.82697 4.82697 3.05456

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/STO-3G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.091
H2 0.000 1.351 -0.427
H3 1.170 -0.676 -0.427
H4 -1.170 -0.676 -0.427

Atom - Atom Distances (Å)
  Si1 H2 H3 H4
Si11.44701.44701.4470
H21.44702.34012.3401
H31.44702.34012.3401
H41.44702.34012.3401

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 107.913 H2 Si1 H4 107.913
H3 Si1 H4 107.913
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.394      
2 H -0.131      
3 H -0.131      
4 H -0.131      


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 0.599 0.599
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.837 0.000 0.000
y 0.000 -13.837 0.000
z 0.000 0.000 -12.580
Traceless
 xyz
x -0.629 0.000 0.000
y 0.000 -0.629 0.000
z 0.000 0.000 1.257
Polar
3z2-r22.514
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 1.529 0.000 0.000
y 0.000 1.530 0.000
z 0.000 0.000 0.879


<r2> (average value of r2) Å2
<r2> 14.520
(<r2>)1/2 3.811