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

using model chemistry: wB97X-D/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-5.588067
Energy at 298.15K 
HF Energy-5.588067
Nuclear repulsion energy4.840172
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/CEP-121G
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 2163 2163 13.02 321.79 0.12 0.21
2 A1 722 722 71.87 0.41 0.73 0.84
3 E 2219 2219 187.12 117.15 0.75 0.86
3 E 2219 2219 186.73 117.34 0.75 0.86
4 E 903 903 63.81 41.36 0.75 0.86
4 E 903 903 63.77 41.67 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4564.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4564.4 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/CEP-121G
ABC
4.53758 4.53758 2.69806

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-121G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.082
H2 0.000 1.438 -0.383
H3 1.245 -0.719 -0.383
H4 -1.245 -0.719 -0.383

Atom - Atom Distances (Å)
  Si1 H2 H3 H4
Si11.51101.51101.5110
H21.51102.48992.4899
H31.51102.48992.4899
H41.51102.48992.4899

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 110.958 H2 Si1 H4 110.958
H3 Si1 H4 110.958
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.238      
2 H -0.080      
3 H -0.080      
4 H -0.080      


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 0.013 0.013
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.837 0.000 0.000
y 0.000 -14.837 0.000
z 0.000 0.000 -15.005
Traceless
 xyz
x 0.084 0.000 0.000
y 0.000 0.084 0.000
z 0.000 0.000 -0.168
Polar
3z2-r2-0.335
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 3.971 0.000 0.000
y 0.000 3.981 0.003
z 0.000 0.003 2.955


<r2> (average value of r2) Å2
<r2> 15.969
(<r2>)1/2 3.996