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All results from a given calculation for SiH4 (Silane)

using model chemistry: BLYP/aug-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 BLYP/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-291.878781
Energy at 298.15K-291.882429
HF Energy-291.878781
Nuclear repulsion energy21.240001
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 BLYP/aug-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 2173 2173 0.00      
2 E 959 959 0.00      
2 E 959 959 0.00      
3 T2 2183 2183 108.70      
3 T2 2183 2183 108.70      
3 T2 2183 2183 108.70      
4 T2 897 897 122.92      
4 T2 897 897 122.92      
4 T2 897 897 122.92      

Unscaled Zero Point Vibrational Energy (zpe) 6664.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6664.2 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 BLYP/aug-cc-pV(T+d)Z
ABC
2.83776 2.83776 2.83776

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/aug-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 0.858 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
Si11.48671.48671.48671.4867
H21.48672.42782.42782.4278
H31.48672.42782.42782.4278
H41.48672.42782.42782.4278
H51.48672.42782.42782.4278

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 BLYP/aug-cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.436      
2 H -0.359      
3 H -0.359      
4 H -0.359      
5 H -0.359      


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 -16.777 0.000 0.000
y 0.000 -16.777 0.000
z 0.000 0.000 -16.777
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 4.924 0.000 0.000
y 0.000 4.924 0.000
z 0.000 0.000 4.924


<r2> (average value of r2) Å2
<r2> 19.320
(<r2>)1/2 4.395