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All results from a given calculation for SiH4 (Silane)

using model chemistry: PBE1PBE/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at PBE1PBE/6-31G*
 hartrees
Energy at 0K-291.726142
Energy at 298.15K-291.729693
HF Energy-291.726142
Nuclear repulsion energy21.223164
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 PBE1PBE/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 2266 2154 0.00 228.16 0.00 0.00
2 E 970 922 0.00 41.88 0.75 0.86
2 E 970 922 0.00 41.88 0.75 0.86
3 T2 2280 2167 150.67 72.33 0.75 0.86
3 T2 2280 2167 150.67 72.33 0.75 0.86
3 T2 2280 2167 150.67 72.33 0.75 0.86
4 T2 903 858 133.85 9.43 0.75 0.86
4 T2 903 858 133.85 9.43 0.75 0.86
4 T2 903 858 133.85 9.43 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6878.2 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 6536.4 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 PBE1PBE/6-31G*
ABC
2.83326 2.83326 2.83326

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G*

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
H2 0.859 0.859 0.859
H3 -0.859 -0.859 0.859
H4 -0.859 0.859 -0.859
H5 0.859 -0.859 -0.859

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.48791.48791.48791.4879
H21.48792.42982.42982.4298
H31.48792.42982.42982.4298
H41.48792.42982.42982.4298
H51.48792.42982.42982.4298

picture of Silane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Si1 H3 109.471 H2 Si1 H4 109.471
H2 Si1 H5 109.471 H3 Si1 H4 109.471
H3 Si1 H5 109.471 H4 Si1 H5 109.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.213      
2 H -0.053      
3 H -0.053      
4 H -0.053      
5 H -0.053      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.365 0.000 0.000
y 0.000 -16.365 0.000
z 0.000 0.000 -16.365
Traceless
 xyz
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000
Polar
3z2-r20.000
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 3.352 0.000 0.000
y 0.000 3.352 0.000
z 0.000 0.000 3.352


<r2> (average value of r2) Å2
<r2> 19.077
(<r2>)1/2 4.368