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

using model chemistry: LSDA/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 LSDA/6-31G*
 hartrees
Energy at 0K-290.340106
Energy at 298.15K-290.342082
HF Energy-290.340106
Nuclear repulsion energy15.468593
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/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 2153 2113 3.42      
2 A1 691 678 39.71      
3 E 2206 2165 116.91      
3 E 2206 2165 116.92      
4 E 884 868 44.52      
4 E 884 868 44.52      

Unscaled Zero Point Vibrational Energy (zpe) 4511.9 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 4427.6 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/6-31G*
ABC
4.61223 4.61223 2.73935

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.081
H2 0.000 1.427 -0.379
H3 1.236 -0.713 -0.379
H4 -1.236 -0.713 -0.379

Atom - Atom Distances (Å)
  Si1 H2 H3 H4
Si11.49911.49911.4991
H21.49912.47112.4711
H31.49912.47112.4711
H41.49912.47112.4711

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 111.014 H2 Si1 H4 111.014
H3 Si1 H4 111.014
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si -0.003      
2 H 0.001      
3 H 0.001      
4 H 0.001      


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 -0.082 0.082
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.590 0.000 0.000
y 0.000 -15.590 0.000
z 0.000 0.000 -16.358
Traceless
 xyz
x 0.384 0.000 0.000
y 0.000 0.384 0.000
z 0.000 0.000 -0.768
Polar
3z2-r2-1.537
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 3.726 0.000 0.000
y 0.000 3.727 -0.000
z 0.000 -0.000 3.008


<r2> (average value of r2) Å2
<r2> 16.527
(<r2>)1/2 4.065