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

using model chemistry: wB97X-D/6-31G

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/6-31G
 hartrees
Energy at 0K-291.176632
Energy at 298.15K 
HF Energy-291.176632
Nuclear repulsion energy15.449617
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/6-31G
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 2142 2142 11.11 245.46 0.11 0.20
2 A1 702 702 62.84 0.18 0.43 0.60
3 E 2191 2191 186.38 85.39 0.75 0.86
3 E 2191 2191 186.46 85.41 0.75 0.86
4 E 911 911 61.93 36.15 0.75 0.86
4 E 911 911 61.94 36.19 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4522.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4522.9 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/6-31G
ABC
4.61945 4.61945 2.71809

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.079
H2 0.000 1.432 -0.369
H3 1.240 -0.716 -0.369
H4 -1.240 -0.716 -0.369

Atom - Atom Distances (Å)
  Si1 H2 H3 H4
Si11.50071.50071.5007
H21.50072.48072.4807
H31.50072.48072.4807
H41.50072.48072.4807

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 111.480 H2 Si1 H4 111.480
H3 Si1 H4 111.480
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.286      
2 H -0.095      
3 H -0.095      
4 H -0.095      


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 -0.021 0.021
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.003 0.000 0.000
y 0.000 -16.003 0.000
z 0.000 0.000 -16.215
Traceless
 xyz
x 0.106 0.000 0.000
y 0.000 0.106 0.000
z 0.000 0.000 -0.212
Polar
3z2-r2-0.424
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 3.622 0.000 0.000
y 0.000 3.623 -0.001
z 0.000 -0.001 2.650


<r2> (average value of r2) Å2
<r2> 16.690
(<r2>)1/2 4.085