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All results from a given calculation for SiH3OH (silanol)

using model chemistry: MP3/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/daug-cc-pVTZ
 hartrees
Energy at 0K-366.613050
Energy at 298.15K 
HF Energy-366.209469
Nuclear repulsion energy64.685258
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 MP3/daug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at MP3/daug-cc-pVTZ
ABC
2.58696 0.45967 0.45090

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.030 -0.533 0.000
O2 0.030 1.122 0.000
H3 1.448 -0.938 0.000
H4 -0.651 -1.075 1.200
H5 -0.651 -1.075 -1.200
H6 -0.810 1.572 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.65451.47471.48231.48232.2661
O21.65452.50042.59412.59410.9534
H31.47472.50042.42162.42163.3761
H41.48232.59412.42162.39952.9104
H51.48232.59412.42162.39952.9104
H62.26610.95343.37612.91042.9104

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 118.152 O2 Si1 H3 105.932
O2 Si1 H4 111.462 O2 Si1 H5 111.462
H3 Si1 H4 109.956 H3 Si1 H5 109.956
H4 Si1 H5 108.071
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability