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

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/6-31G**
 hartrees
Energy at 0K-291.050037
Energy at 298.15K-291.052029
HF Energy-291.050037
Nuclear repulsion energy15.464961
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 PBEPBEultrafine/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 2147 2117 4.87      
2 A1 705 695 47.71      
3 E 2193 2163 129.82      
3 E 2193 2163 129.85      
4 E 897 885 50.70      
4 E 897 885 50.71      

Unscaled Zero Point Vibrational Energy (zpe) 4516.1 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 4454.2 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 PBEPBEultrafine/6-31G**
ABC
4.61731 4.61731 2.73234

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.080
H2 0.000 1.428 -0.375
H3 1.237 -0.714 -0.375
H4 -1.237 -0.714 -0.375

Atom - Atom Distances (Å)
  Si1 H2 H3 H4
Si11.49941.49941.4994
H21.49942.47422.4742
H31.49942.47422.4742
H41.49942.47422.4742

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 111.196 H2 Si1 H4 111.196
H3 Si1 H4 111.196
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.117      
2 H -0.039      
3 H -0.039      
4 H -0.039      


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 -0.037 0.037
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.626 0.000 0.000
y 0.000 -15.626 0.000
z 0.000 0.000 -16.202
Traceless
 xyz
x 0.288 0.000 0.000
y 0.000 0.288 0.000
z 0.000 0.000 -0.576
Polar
3z2-r2-1.153
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 3.742 0.000 0.000
y 0.000 3.742 0.000
z 0.000 0.000 2.994


<r2> (average value of r2) Å2
<r2> 16.514
(<r2>)1/2 4.064