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All results from a given calculation for SiH4 (Silane)

using model chemistry: MP3/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at MP3/cc-pVDZ
 hartrees
Energy at 0K-291.384211
Energy at 298.15K-291.387806
HF Energy-291.242905
Nuclear repulsion energy21.224043
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 MP3/cc-pVDZ
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 2269 2151 0.00      
2 E 991 939 0.00      
2 E 991 939 0.00      
3 T2 2281 2162 112.16      
3 T2 2281 2162 112.16      
3 T2 2281 2162 112.16      
4 T2 937 889 154.24      
4 T2 937 889 154.24      
4 T2 937 889 154.24      

Unscaled Zero Point Vibrational Energy (zpe) 6952.1 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 6589.9 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 MP3/cc-pVDZ
ABC
2.83350 2.83350 2.83350

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
H2 0.859 0.859 0.859
H3 -0.859 -0.859 0.859
H4 -0.859 0.859 -0.859
H5 0.859 -0.859 -0.859

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.48791.48791.48791.4879
H21.48792.42972.42972.4297
H31.48792.42972.42972.4297
H41.48792.42972.42972.4297
H51.48792.42972.42972.4297

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