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All results from a given calculation for SiH4 (Silane)

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-291.235908
Energy at 298.15K-291.239469
HF Energy-291.173697
Nuclear repulsion energy20.988546
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 MP2/6-31G
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 2186 2091 0.00 262.18 0.00 0.00
2 E 973 931 0.00 70.69 0.75 0.86
2 E 973 931 0.00 70.69 0.75 0.86
3 T2 2206 2111 177.30 80.53 0.75 0.86
3 T2 2206 2111 177.30 80.53 0.75 0.86
3 T2 2206 2111 177.30 80.53 0.75 0.86
4 T2 908 869 171.11 15.36 0.75 0.86
4 T2 908 869 171.11 15.36 0.75 0.86
4 T2 908 869 171.11 15.36 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6737.8 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 6446.7 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 MP2/6-31G
ABC
2.77097 2.77097 2.77097

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
H2 0.869 0.869 0.869
H3 -0.869 -0.869 0.869
H4 -0.869 0.869 -0.869
H5 0.869 -0.869 -0.869

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.50451.50451.50451.5045
H21.50452.45692.45692.4569
H31.50452.45692.45692.4569
H41.50452.45692.45692.4569
H51.50452.45692.45692.4569

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability