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All results from a given calculation for SiH4 (Silane)

using model chemistry: CISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at CISD/6-311G*
 hartrees
Energy at 0K-291.350281
Energy at 298.15K-291.353867
HF Energy-291.244230
Nuclear repulsion energy21.274393
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 CISD/6-311G*
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 2247 2079 0.00      
2 E 983 909 0.00      
2 E 983 909 0.00      
3 T2 2249 2081 124.12      
3 T2 2249 2081 124.12      
3 T2 2249 2081 124.12      
4 T2 936 866 169.44      
4 T2 936 866 169.44      
4 T2 936 866 169.44      

Unscaled Zero Point Vibrational Energy (zpe) 6883.0 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 6368.9 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 CISD/6-311G*
ABC
2.84696 2.84696 2.84696

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G*

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
H2 0.857 0.857 0.857
H3 -0.857 -0.857 0.857
H4 -0.857 0.857 -0.857
H5 0.857 -0.857 -0.857

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.48431.48431.48431.4843
H21.48432.42392.42392.4239
H31.48432.42392.42392.4239
H41.48432.42392.42392.4239
H51.48432.42392.42392.4239

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