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

using model chemistry: B3LYP/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 B3LYP/6-31G**
 hartrees
Energy at 0K-291.235778
Energy at 298.15K 
HF Energy-291.235778
Nuclear repulsion energy15.591616
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 B3LYP/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 2202 2115 6.87 206.67 0.12 0.21
2 A1 761 732 70.87 1.15 0.70 0.83
3 E 2244 2156 150.55 79.08 0.75 0.86
3 E 2244 2156 150.57 79.08 0.75 0.86
4 E 937 900 61.75 23.06 0.75 0.86
4 E 937 900 61.76 23.06 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4662.0 cm-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 4479.3 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 B3LYP/6-31G**
ABC
4.68617 4.68617 2.78287

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/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 1.415 -0.376
H3 1.226 -0.708 -0.376
H4 -1.226 -0.708 -0.376

Atom - Atom Distances (Å)
  Si1 H2 H3 H4
Si11.48721.48721.4872
H21.48722.45172.4517
H31.48722.45172.4517
H41.48722.45172.4517

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 111.021 H2 Si1 H4 111.021
H3 Si1 H4 111.021
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.207      
2 H -0.069      
3 H -0.069      
4 H -0.069      


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 0.030 0.030
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.694 0.000 0.000
y 0.000 -15.694 0.000
z 0.000 0.000 -16.053
Traceless
 xyz
x 0.180 0.000 0.000
y 0.000 0.180 0.000
z 0.000 0.000 -0.359
Polar
3z2-r2-0.718
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 3.634 0.000 0.000
y 0.000 3.634 0.000
z 0.000 0.000 2.900


<r2> (average value of r2) Å2
<r2> 16.403
(<r2>)1/2 4.050