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All results from a given calculation for SiH3OH (silanol)

using model chemistry: MP2/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-22.050980
Energy at 298.15K 
HF Energy-21.795357
Nuclear repulsion energy20.796286
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/CEP-31G*
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' 3852 3657 66.30 77.43 0.27 0.43
2 A' 2294 2178 125.78 100.83 0.40 0.57
3 A' 2238 2124 93.43 164.35 0.08 0.16
4 A' 1010 959 189.38 13.85 0.74 0.85
5 A' 987 937 105.21 11.60 0.75 0.86
6 A' 921 874 106.33 10.92 0.74 0.85
7 A' 829 787 128.41 8.11 0.46 0.63
8 A' 683 648 69.70 4.51 0.63 0.77
9 A" 2241 2128 209.78 81.00 0.75 0.86
10 A" 965 916 78.90 17.42 0.75 0.86
11 A" 726 689 74.19 9.57 0.75 0.86
12 A" 223 212 137.30 2.78 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8484.3 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 8055.0 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/CEP-31G*
ABC
2.49919 0.44572 0.43645

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.032 -0.542 0.000
O2 0.032 1.144 0.000
H3 1.470 -0.937 0.000
H4 -0.659 -1.089 1.214
H5 -0.659 -1.089 -1.214
H6 -0.853 1.552 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.68591.49091.50041.50042.2737
O21.68592.52912.63432.63430.9748
H31.49092.52912.45542.45543.4046
H41.50042.63432.45542.42802.9139
H51.50042.63432.45542.42802.9139
H62.27370.97483.40462.91392.9139

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 114.777 O2 Si1 H3 105.355
O2 Si1 H4 111.398 O2 Si1 H5 111.398
H3 Si1 H4 110.339 H3 Si1 H5 110.339
H4 Si1 H5 108.024
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability