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All results from a given calculation for SiH4 (Silane)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-291.738047
Energy at 298.15K-291.741641
HF Energy-291.690154
Nuclear repulsion energy21.374201
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/6-31G(2df,p)
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 2276 2276 0.00 223.65 0.00 0.00
2 E 994 994 0.00 22.88 0.75 0.86
2 E 994 994 0.00 22.88 0.75 0.86
3 T2 2284 2284 110.71 60.92 0.75 0.86
3 T2 2284 2284 110.71 60.92 0.75 0.86
3 T2 2284 2284 110.71 60.92 0.75 0.86
4 T2 939 939 130.93 3.34 0.75 0.86
4 T2 939 939 130.93 3.34 0.75 0.86
4 T2 939 939 130.93 3.34 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6966.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6966.7 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 B2PLYP=FULL/6-31G(2df,p)
ABC
2.87373 2.87373 2.87373

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G(2df,p)

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.000
H2 0.853 0.853 0.853
H3 -0.853 -0.853 0.853
H4 -0.853 0.853 -0.853
H5 0.853 -0.853 -0.853

Atom - Atom Distances (Å)
  Si1 H2 H3 H4 H5
Si11.47741.47741.47741.4774
H21.47742.41262.41262.4126
H31.47742.41262.41262.4126
H41.47742.41262.41262.4126
H51.47742.41262.41262.4126

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