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: B2PLYP=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes TD 1A1
Energy calculated at B2PLYP=FULL/6-311G*
 hartrees
Energy at 0K-291.766318
Energy at 298.15K-291.769911
HF Energy-291.700876
Nuclear repulsion energy21.342152
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 B2PLYP=FULL/6-311G*
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 2270 2270 0.00 283.27 0.00 0.00
2 E 993 993 0.00 61.94 0.75 0.86
2 E 993 993 0.00 61.94 0.75 0.86
3 T2 2273 2273 130.99 91.19 0.75 0.86
3 T2 2273 2273 130.99 91.19 0.75 0.86
3 T2 2273 2273 130.99 91.19 0.75 0.86
4 T2 940 940 172.89 10.74 0.75 0.86
4 T2 940 940 172.89 10.74 0.75 0.86
4 T2 940 940 172.89 10.74 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6947.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6947.3 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 B2PLYP=FULL/6-311G*
ABC
2.86512 2.86512 2.86512

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
H2 0.854 0.854 0.854
H3 -0.854 -0.854 0.854
H4 -0.854 0.854 -0.854
H5 0.854 -0.854 -0.854

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.47961.47961.47961.4796
H21.47962.41622.41622.4162
H31.47962.41622.41622.4162
H41.47962.41622.41622.4162
H51.47962.41622.41622.4162

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