return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for SiH4 (Silane)

using model chemistry: QCISD(TQ)/aug-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 QCISD(TQ)/aug-cc-pVDZ
 hartrees
Energy at 0K-291.400309
Energy at 298.15K-291.403877
HF Energy-291.243175
Nuclear repulsion energy21.143664
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 QCISD(TQ)/aug-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 2219 2219        
2 E 965 965        
2 E 965 965        
3 T2 2230 2230        
3 T2 2230 2230        
3 T2 2230 2230        
4 T2 909 909        
4 T2 909 909        
4 T2 909 909        

Unscaled Zero Point Vibrational Energy (zpe) 6783.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6783.7 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 QCISD(TQ)/aug-cc-pVDZ
ABC
2.81281 2.81281 2.81281

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/aug-cc-pVDZ

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
H2 0.862 0.862 0.862
H3 -0.862 -0.862 0.862
H4 -0.862 0.862 -0.862
H5 0.862 -0.862 -0.862

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.49331.49331.49331.4933
H21.49332.43862.43862.4386
H31.49332.43862.43862.4386
H41.49332.43862.43862.4386
H51.49332.43862.43862.4386

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