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

using model chemistry: PBE1PBE/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at PBE1PBE/TZVP
 hartrees
Energy at 0K-291.103261
Energy at 298.15K 
HF Energy-291.103261
Nuclear repulsion energy15.545701
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 PBE1PBE/TZVP
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 2197 2109 4.72 282.00 0.09 0.16
2 A1 737 707 63.23 1.03 0.00 0.00
3 E 2239 2148 113.58 98.22 0.75 0.86
3 E 2239 2148 113.60 98.22 0.75 0.86
4 E 924 887 60.85 30.36 0.75 0.86
4 E 924 887 60.86 30.36 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4629.6 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 4442.5 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 PBE1PBE/TZVP
ABC
4.67039 4.67039 2.75723

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.079
H2 0.000 1.422 -0.371
H3 1.232 -0.711 -0.371
H4 -1.232 -0.711 -0.371

Atom - Atom Distances (Å)
  Si1 H2 H3 H4
Si11.49151.49151.4915
H21.49152.46302.4630
H31.49152.46302.4630
H41.49152.46302.4630

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 111.314 H2 Si1 H4 111.314
H3 Si1 H4 111.314
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.160      
2 H -0.053      
3 H -0.053      
4 H -0.053      


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 0.086 0.086
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.834 0.000 0.000
y 0.000 -15.834 0.000
z 0.000 0.000 -16.256
Traceless
 xyz
x 0.211 0.000 0.000
y 0.000 0.211 0.000
z 0.000 0.000 -0.422
Polar
3z2-r2-0.845
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 4.291 0.000 0.000
y 0.000 4.291 0.000
z 0.000 0.000 2.925


<r2> (average value of r2) Å2
<r2> 16.544
(<r2>)1/2 4.067