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

using model chemistry: HSEh1PBE/aug-cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at HSEh1PBE/aug-cc-pCVTZ
 hartrees
Energy at 0K-291.130362
Energy at 298.15K 
HF Energy-291.130362
Nuclear repulsion energy15.602389
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 HSEh1PBE/aug-cc-pCVTZ
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 2190 2190 6.68      
2 A1 747 747 53.60      
3 E 2231 2231 104.34      
3 E 2231 2231 104.34      
4 E 923 923 57.29      
4 E 923 923 57.26      

Unscaled Zero Point Vibrational Energy (zpe) 4622.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4622.7 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 HSEh1PBE/aug-cc-pCVTZ
ABC
4.69928 4.69928 2.78148

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/aug-cc-pCVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.080
H2 0.000 1.416 -0.372
H3 1.226 -0.708 -0.372
H4 -1.226 -0.708 -0.372

Atom - Atom Distances (Å)
  Si1 H2 H3 H4
Si11.48621.48621.4862
H21.48622.45232.4523
H31.48622.45232.4523
H41.48622.45232.4523

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 111.185 H2 Si1 H4 111.185
H3 Si1 H4 111.185
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.272      
2 H -0.091      
3 H -0.091      
4 H -0.091      


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 0.012 0.012
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.827 0.000 0.000
y 0.000 -15.827 0.000
z 0.000 0.000 -16.364
Traceless
 xyz
x 0.269 0.000 0.000
y 0.000 0.269 0.000
z 0.000 0.000 -0.537
Polar
3z2-r2-1.074
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 5.245 0.000 0.000
y 0.000 5.245 0.000
z 0.000 0.000 5.195


<r2> (average value of r2) Å2
<r2> 16.515
(<r2>)1/2 4.064