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

using model chemistry: HSEh1PBE/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 HSEh1PBE/STO-3G
 hartrees
Energy at 0K-287.738244
Energy at 298.15K 
HF Energy-287.738244
Nuclear repulsion energy16.015832
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 HSEh1PBE/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 2616 2311 0.13 80.86 0.05 0.10
2 A1 991 875 111.21 6.96 0.66 0.79
3 E 2697 2381 41.29 33.98 0.75 0.86
3 E 2697 2381 41.29 33.99 0.75 0.86
4 E 1122 991 69.00 19.30 0.75 0.86
4 E 1122 991 69.00 19.30 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5622.4 cm-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 4965.1 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 HSEh1PBE/STO-3G
ABC
4.81436 4.81436 3.04588

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.092
H2 0.000 1.353 -0.427
H3 1.172 -0.676 -0.427
H4 -1.172 -0.676 -0.427

Atom - Atom Distances (Å)
  Si1 H2 H3 H4
Si11.44901.44901.4490
H21.44902.34342.3434
H31.44902.34342.3434
H41.44902.34342.3434

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 107.924 H2 Si1 H4 107.924
H3 Si1 H4 107.924
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.380      
2 H -0.127      
3 H -0.127      
4 H -0.127      


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 0.610 0.610
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.797 0.000 0.000
y 0.000 -13.797 0.000
z 0.000 0.000 -12.581
Traceless
 xyz
x -0.608 0.000 0.000
y 0.000 -0.608 0.000
z 0.000 0.000 1.216
Polar
3z2-r22.433
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 1.539 0.000 0.000
y 0.000 1.539 0.000
z 0.000 0.000 0.883


<r2> (average value of r2) Å2
<r2> 14.521
(<r2>)1/2 3.811