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All results from a given calculation for SiH4 (Silane)

using model chemistry: B3PW91/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at B3PW91/TZVP
 hartrees
Energy at 0K-291.855124
Energy at 298.15K-291.858686
HF Energy-291.855124
Nuclear repulsion energy21.198624
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 B3PW91/TZVP
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 2222 2143 0.00 303.43 0.00 0.00
2 E 970 935 0.00 54.53 0.75 0.86
2 E 970 935 0.00 54.53 0.75 0.86
3 T2 2235 2155 115.34 89.39 0.75 0.86
3 T2 2235 2155 115.34 89.39 0.75 0.86
3 T2 2235 2155 115.34 89.39 0.75 0.86
4 T2 903 870 132.13 7.50 0.75 0.86
4 T2 903 870 132.13 7.50 0.75 0.86
4 T2 903 870 132.13 7.50 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6787.3 cm-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 6545.0 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 B3PW91/TZVP
ABC
2.82671 2.82671 2.82671

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/TZVP

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
H2 0.860 0.860 0.860
H3 -0.860 -0.860 0.860
H4 -0.860 0.860 -0.860
H5 0.860 -0.860 -0.860

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.48961.48961.48961.4896
H21.48962.43262.43262.4326
H31.48962.43262.43262.4326
H41.48962.43262.43262.4326
H51.48962.43262.43262.4326

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 B3PW91/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.292      
2 H -0.073      
3 H -0.073      
4 H -0.073      
5 H -0.073      


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 -16.489 0.000 0.000
y 0.000 -16.489 0.000
z 0.000 0.000 -16.489
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 3.996 0.000 0.000
y 0.000 3.996 0.000
z 0.000 0.000 3.996


<r2> (average value of r2) Å2
<r2> 19.174
(<r2>)1/2 4.379