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All results from a given calculation for SiH4 (Silane)

using model chemistry: mPW1PW91/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at mPW1PW91/3-21G*
 hartrees
Energy at 0K-290.415395
Energy at 298.15K-290.418962
HF Energy-290.415395
Nuclear repulsion energy21.254133
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 mPW1PW91/3-21G*
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 2286 2171 0.00 203.79 0.00 0.00
2 E 979 930 0.00 42.46 0.75 0.86
2 E 979 930 0.00 42.46 0.75 0.86
3 T2 2299 2183 119.77 61.36 0.75 0.86
3 T2 2299 2183 119.77 61.36 0.75 0.86
3 T2 2299 2183 119.77 61.36 0.75 0.86
4 T2 913 867 135.33 9.46 0.75 0.86
4 T2 913 867 135.33 9.46 0.75 0.86
4 T2 913 867 135.33 9.46 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6939.0 cm-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 6589.2 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 mPW1PW91/3-21G*
ABC
2.84154 2.84154 2.84154

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/3-21G*

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
H2 0.858 0.858 0.858
H3 -0.858 -0.858 0.858
H4 -0.858 0.858 -0.858
H5 0.858 -0.858 -0.858

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.48571.48571.48571.4857
H21.48572.42622.42622.4262
H31.48572.42622.42622.4262
H41.48572.42622.42622.4262
H51.48572.42622.42622.4262

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 mPW1PW91/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.204      
2 H -0.051      
3 H -0.051      
4 H -0.051      
5 H -0.051      


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 -16.534 0.000 0.000
y 0.000 -16.534 0.000
z 0.000 0.000 -16.534
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 3.235 0.000 0.000
y 0.000 3.235 0.000
z 0.000 0.000 3.235


<r2> (average value of r2) Å2
<r2> 19.156
(<r2>)1/2 4.377