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All results from a given calculation for SiH4 (Silane)

using model chemistry: MP4/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at MP4/6-311G*
 hartrees
Energy at 0K-291.354054
Energy at 298.15K-291.357632
HF Energy-291.244178
Nuclear repulsion energy21.249586
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 MP4/6-311G*
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 2232 2140        
2 E 977 937        
2 E 977 937        
3 T2 2239 2148        
3 T2 2239 2148        
3 T2 2239 2148        
4 T2 926 888        
4 T2 926 888        
4 T2 926 888        

Unscaled Zero Point Vibrational Energy (zpe) 6840.6 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 6560.1 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 MP4/6-311G*
ABC
2.84107 2.84107 2.84107

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G*

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
Si11.48591.48591.48591.4859
H21.48592.42642.42642.4264
H31.48592.42642.42642.4264
H41.48592.42642.42642.4264
H51.48592.42642.42642.4264

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