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All results from a given calculation for SiH4 (Silane)

using model chemistry: CID/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 CID/6-31G
 hartrees
Energy at 0K-291.256050
Energy at 298.15K-291.259583
HF Energy-291.173394
Nuclear repulsion energy20.893542
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 CID/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 2142 2003 0.00      
2 E 950 888 0.00      
2 E 950 888 0.00      
3 T2 2159 2019 154.03      
3 T2 2159 2019 154.03      
3 T2 2159 2019 154.03      
4 T2 884 827 150.96      
4 T2 884 827 150.96      
4 T2 884 827 150.96      

Unscaled Zero Point Vibrational Energy (zpe) 6585.9 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 6159.2 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 CID/6-31G
ABC
2.74594 2.74594 2.74594

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

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
H2 0.873 0.873 0.873
H3 -0.873 -0.873 0.873
H4 -0.873 0.873 -0.873
H5 0.873 -0.873 -0.873

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.51141.51141.51141.5114
H21.51142.46812.46812.4681
H31.51142.46812.46812.4681
H41.51142.46812.46812.4681
H51.51142.46812.46812.4681

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