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All results from a given calculation for SiH4 (Silane)

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**
 hartrees
Energy at 0K-291.352818
Energy at 298.15K-291.356444
HF Energy-291.231972
Nuclear repulsion energy21.455840
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=FULL/6-31+G**
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 2353 2210 0.00 260.74 0.00 0.00
2 E 1020 958 0.00 42.53 0.75 0.86
2 E 1020 958 0.00 42.53 0.75 0.86
3 T2 2363 2219 159.56 81.06 0.75 0.86
3 T2 2363 2219 159.56 81.06 0.75 0.86
3 T2 2363 2219 159.56 81.06 0.75 0.86
4 T2 976 917 191.83 8.63 0.75 0.86
4 T2 976 917 191.83 8.63 0.75 0.86
4 T2 976 917 191.83 8.63 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7205.0 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 6766.9 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 MP2=FULL/6-31+G**
ABC
2.89573 2.89573 2.89573

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
H2 0.850 0.850 0.850
H3 -0.850 -0.850 0.850
H4 -0.850 0.850 -0.850
H5 0.850 -0.850 -0.850

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.47181.47181.47181.4718
H21.47182.40342.40342.4034
H31.47182.40342.40342.4034
H41.47182.40342.40342.4034
H51.47182.40342.40342.4034

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