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

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/cc-pCVTZ
 hartrees
Energy at 0K-291.083597
Energy at 298.15K-291.085598
HF Energy-291.083597
Nuclear repulsion energy15.497423
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/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 2125 2125 3.75      
2 A1 711 711 44.43      
3 E 2172 2172 96.51      
3 E 2172 2172 96.53      
4 E 893 893 51.00      
4 E 893 893 51.00      

Unscaled Zero Point Vibrational Energy (zpe) 4482.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4482.6 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 PBEPBEultrafine/cc-pCVTZ
ABC
4.63555 4.63555 2.74474

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/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 1.425 -0.375
H3 1.234 -0.713 -0.375
H4 -1.234 -0.713 -0.375

Atom - Atom Distances (Å)
  Si1 H2 H3 H4
Si11.49621.49621.4962
H21.49622.46862.4686
H31.49622.46862.4686
H41.49622.46862.4686

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 111.167 H2 Si1 H4 111.167
H3 Si1 H4 111.167
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si -0.008      
2 H 0.003      
3 H 0.003      
4 H 0.003      


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 -15.878 0.000 0.000
y 0.000 -15.878 0.000
z 0.000 0.000 -16.313
Traceless
 xyz
x 0.218 0.000 0.000
y 0.000 0.218 0.000
z 0.000 0.000 -0.435
Polar
3z2-r2-0.871
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 4.903 0.000 0.000
y 0.000 4.903 -0.000
z 0.000 -0.000 4.136


<r2> (average value of r2) Å2
<r2> 16.614
(<r2>)1/2 4.076