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All results from a given calculation for SiH3OH (silanol)

using model chemistry: MP2=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/6-311G*
 hartrees
Energy at 0K-366.592933
Energy at 298.15K 
HF Energy-366.170663
Nuclear repulsion energy64.601142
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 MP2=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 A' 3952 3743 82.56 80.63 0.29 0.45
2 A' 2322 2199 112.12 129.62 0.22 0.36
3 A' 2269 2149 119.19 177.78 0.10 0.18
4 A' 1061 1005 280.92 20.46 0.74 0.85
5 A' 1009 955 140.91 26.04 0.75 0.86
6 A' 926 877 14.20 12.91 0.70 0.82
7 A' 843 798 227.20 9.26 0.32 0.49
8 A' 715 677 101.62 8.61 0.74 0.85
9 A" 2259 2139 210.48 81.34 0.75 0.86
10 A" 978 926 113.10 29.01 0.75 0.86
11 A" 752 713 100.59 16.69 0.75 0.86
12 A" 212 201 156.05 2.85 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8648.4 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 8190.9 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 MP2=FULL/6-311G*
ABC
2.61801 0.45711 0.44871

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.029 -0.533 0.000
O2 0.029 1.121 0.000
H3 1.446 -0.935 0.000
H4 -0.650 -1.094 1.194
H5 -0.650 -1.094 -1.194
H6 -0.784 1.623 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.65441.47341.48351.48352.3043
O21.65442.49752.60632.60630.9554
H31.47342.49752.41772.41773.3939
H41.48352.60632.41772.38842.9705
H51.48352.60632.41772.38842.9705
H62.30430.95543.39392.97052.9705

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 121.671 O2 Si1 H3 105.828
O2 Si1 H4 112.200 O2 Si1 H5 112.200
H3 Si1 H4 109.697 H3 Si1 H5 109.697
H4 Si1 H5 107.214
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability