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All results from a given calculation for SiH4 (Silane)

using model chemistry: B3LYP/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at B3LYP/aug-cc-pVTZ
 hartrees
Energy at 0K-291.918665
Energy at 298.15K-291.922244
HF Energy-291.918665
Nuclear repulsion energy21.300423
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 B3LYP/aug-cc-pVTZ
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 2231 2158 0.00 396.42 0.00 0.00
2 E 978 946 0.00 10.80 0.75 0.86
2 E 978 946 0.00 10.80 0.75 0.86
3 T2 2240 2167 113.90 67.04 0.75 0.86
3 T2 2240 2167 113.90 67.04 0.75 0.86
3 T2 2240 2167 113.90 67.04 0.75 0.86
4 T2 917 888 130.82 0.63 0.75 0.86
4 T2 917 888 130.82 0.63 0.75 0.86
4 T2 917 888 130.82 0.63 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6828.3 cm-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 6606.4 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 B3LYP/aug-cc-pVTZ
ABC
2.85393 2.85393 2.85393

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
H2 0.856 0.856 0.856
H3 -0.856 -0.856 0.856
H4 -0.856 0.856 -0.856
H5 0.856 -0.856 -0.856

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.48251.48251.48251.4825
H21.48252.42092.42092.4209
H31.48252.42092.42092.4209
H41.48252.42092.42092.4209
H51.48252.42092.42092.4209

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 B3LYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 1.351      
2 H -0.338      
3 H -0.338      
4 H -0.338      
5 H -0.338      


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 -16.679 0.000 0.000
y 0.000 -16.679 0.000
z 0.000 0.000 -16.679
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 4.764 0.000 0.000
y 0.000 4.764 0.000
z 0.000 0.000 4.764


<r2> (average value of r2) Å2
<r2> 19.209
(<r2>)1/2 4.383