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

using model chemistry: wB97X-D/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-291.239624
Energy at 298.15K 
HF Energy-291.239624
Nuclear repulsion energy15.652556
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/aug-cc-pVQZ
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 2206 2206 7.59 287.41 0.06 0.11
2 A1 766 766 58.64 18.10 0.19 0.32
3 E 2234 2234 116.11 72.43 0.75 0.86
3 E 2234 2234 116.30 71.98 0.75 0.86
4 E 938 938 60.03 6.24 0.75 0.86
4 E 938 938 60.09 6.26 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4658.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4658.4 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/aug-cc-pVQZ
ABC
4.72510 4.72510 2.80290

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/aug-cc-pVQZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.080
H2 0.000 1.410 -0.373
H3 1.221 -0.705 -0.373
H4 -1.221 -0.705 -0.373

Atom - Atom Distances (Å)
  Si1 H2 H3 H4
Si11.48141.48141.4814
H21.48142.44292.4429
H31.48142.44292.4429
H41.48142.44292.4429

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 111.076 H2 Si1 H4 111.076
H3 Si1 H4 111.076
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.302      
2 H -0.101      
3 H -0.101      
4 H -0.101      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.769 0.000 0.000
y 0.000 -15.769 0.000
z 0.000 0.000 -16.257
Traceless
 xyz
x 0.244 0.000 0.000
y 0.000 0.244 0.000
z 0.000 0.000 -0.488
Polar
3z2-r2-0.976
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 5.169 0.000 0.000
y 0.000 5.170 -0.001
z 0.000 -0.001 5.114


<r2> (average value of r2) Å2
<r2> 16.426
(<r2>)1/2 4.053