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All results from a given calculation for SiH4 (Silane)

using model chemistry: MP2/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-291.418857
Energy at 298.15K-291.422466
HF Energy-291.266069
Nuclear repulsion energy21.411539
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/cc-pVQZ
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 2305 2186 0.00 341.12 0.00 0.00
2 E 1004 952 0.00 14.91 0.75 0.86
2 E 1004 952 0.00 14.91 0.75 0.86
3 T2 2308 2189 118.13 62.59 0.75 0.86
3 T2 2308 2189 118.13 62.59 0.75 0.86
3 T2 2308 2189 118.13 62.59 0.75 0.86
4 T2 951 902 152.48 1.22 0.75 0.86
4 T2 951 902 152.48 1.22 0.75 0.86
4 T2 951 902 152.48 1.22 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7045.2 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 6681.7 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/cc-pVQZ
ABC
2.88378 2.88378 2.88378

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVQZ

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
H2 0.851 0.851 0.851
H3 -0.851 -0.851 0.851
H4 -0.851 0.851 -0.851
H5 0.851 -0.851 -0.851

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.47481.47481.47481.4748
H21.47482.40842.40842.4084
H31.47482.40842.40842.4084
H41.47482.40842.40842.4084
H51.47482.40842.40842.4084

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