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

using model chemistry: HF/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 HF/aug-cc-pCVTZ
 hartrees
Energy at 0K-290.642686
Energy at 298.15K 
HF Energy-290.642686
Nuclear repulsion energy15.706696
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 HF/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 2298 2298 19.09      
2 A1 883 883 110.92      
3 E 2315 2315 165.58      
3 E 2315 2315 165.58      
4 E 1008 1008 76.30      
4 E 1008 1008 76.30      

Unscaled Zero Point Vibrational Energy (zpe) 4912.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4912.6 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 HF/aug-cc-pCVTZ
ABC
4.74319 4.74319 2.83398

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.081
H2 0.000 1.403 -0.380
H3 1.215 -0.701 -0.380
H4 -1.215 -0.701 -0.380

Atom - Atom Distances (Å)
  Si1 H2 H3 H4
Si11.47651.47651.4765
H21.47652.42942.4294
H31.47652.42942.4294
H41.47652.42942.4294

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 110.718 H2 Si1 H4 110.718
H3 Si1 H4 110.718
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.523      
2 H -0.174      
3 H -0.174      
4 H -0.174      


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 -0.003 0.003
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.071 0.000 0.000
y 0.000 -16.071 0.000
z 0.000 0.000 -16.475
Traceless
 xyz
x 0.202 0.000 0.000
y 0.000 0.202 0.000
z 0.000 0.000 -0.404
Polar
3z2-r2-0.808
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 4.904 0.000 0.000
y 0.000 4.904 0.000
z 0.000 0.000 4.770


<r2> (average value of r2) Å2
<r2> 16.549
(<r2>)1/2 4.068