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All results from a given calculation for SiH4 (Silane)

using model chemistry: HF/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at HF/cc-pCVTZ
 hartrees
Energy at 0K-291.263205
Energy at 298.15K-291.266864
HF Energy-291.263205
Nuclear repulsion energy21.396004
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 HF/cc-pCVTZ
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 2329 2126 0.00      
2 E 1043 952 0.00      
2 E 1043 952 0.00      
3 T2 2316 2115 164.60      
3 T2 2316 2115 164.60      
3 T2 2316 2115 164.60      
4 T2 1009 921 186.21      
4 T2 1009 921 186.21      
4 T2 1009 921 186.21      

Unscaled Zero Point Vibrational Energy (zpe) 7194.8 cm-1
Scaled (by 0.9131) Zero Point Vibrational Energy (zpe) 6569.5 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 HF/cc-pCVTZ
ABC
2.87960 2.87960 2.87960

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/cc-pCVTZ

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
H2 0.852 0.852 0.852
H3 -0.852 -0.852 0.852
H4 -0.852 0.852 -0.852
H5 0.852 -0.852 -0.852

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.47591.47591.47591.4759
H21.47592.41012.41012.4101
H31.47592.41012.41012.4101
H41.47592.41012.41012.4101
H51.47592.41012.41012.4101

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 HF/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.272      
2 H -0.068      
3 H -0.068      
4 H -0.068      
5 H -0.068      


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 -16.808 0.000 0.000
y 0.000 -16.808 0.000
z 0.000 0.000 -16.808
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 4.102 0.000 0.000
y 0.000 4.102 0.000
z 0.000 0.000 4.102


<r2> (average value of r2) Å2
<r2> 19.211
(<r2>)1/2 4.383