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All results from a given calculation for SiH4 (Silane)

using model chemistry: TPSSh/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at TPSSh/cc-pV(T+d)Z
 hartrees
Energy at 0K-291.920801
Energy at 298.15K-291.924386
HF Energy-291.920801
Nuclear repulsion energy21.341932
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 TPSSh/cc-pV(T+d)Z
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 2248 2248 0.00      
2 E 983 983 0.00      
2 E 983 983 0.00      
3 T2 2254 2254 110.02      
3 T2 2254 2254 110.02      
3 T2 2254 2254 110.02      
4 T2 924 924 128.52      
4 T2 924 924 128.52      
4 T2 924 924 128.52      

Unscaled Zero Point Vibrational Energy (zpe) 6873.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6873.8 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 TPSSh/cc-pV(T+d)Z
ABC
2.86506 2.86506 2.86506

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/cc-pV(T+d)Z

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
H2 0.854 0.854 0.854
H3 -0.854 -0.854 0.854
H4 -0.854 0.854 -0.854
H5 0.854 -0.854 -0.854

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.47961.47961.47961.4796
H21.47962.41622.41622.4162
H31.47962.41622.41622.4162
H41.47962.41622.41622.4162
H51.47962.41622.41622.4162

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 TPSSh/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.306      
2 H -0.076      
3 H -0.076      
4 H -0.076      
5 H -0.076      


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


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.342 0.000 0.000
y 0.000 4.342 0.000
z 0.000 0.000 4.342


<r2> (average value of r2) Å2
<r2> 19.029
(<r2>)1/2 4.362