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

using model chemistry: LSDA/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at LSDA/3-21G
 hartrees
Energy at 0K-288.897892
Energy at 298.15K-288.899877
HF Energy-288.897892
Nuclear repulsion energy15.480904
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 LSDA/3-21G
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 2177 2142 0.70      
2 A1 690 679 37.39      
3 E 2228 2191 84.39      
3 E 2228 2191 84.40      
4 E 890 876 42.74      
4 E 890 876 42.74      

Unscaled Zero Point Vibrational Energy (zpe) 4551.6 cm-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 4476.9 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 LSDA/3-21G
ABC
4.62206 4.62206 2.74174

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.081
H2 0.000 1.426 -0.377
H3 1.235 -0.713 -0.377
H4 -1.235 -0.713 -0.377

Atom - Atom Distances (Å)
  Si1 H2 H3 H4
Si11.49791.49791.4979
H21.49792.47002.4700
H31.49792.47002.4700
H41.49792.47002.4700

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 LSDA/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si -0.028      
2 H 0.009      
3 H 0.009      
4 H 0.009      


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 -0.079 0.079
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.751 0.000 0.000
y 0.000 -15.751 0.000
z 0.000 0.000 -16.406
Traceless
 xyz
x 0.327 0.000 0.000
y 0.000 0.327 0.000
z 0.000 0.000 -0.655
Polar
3z2-r2-1.310
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 3.592 0.000 0.000
y 0.000 3.593 -0.000
z 0.000 -0.000 2.642


<r2> (average value of r2) Å2
<r2> 16.593
(<r2>)1/2 4.074