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All results from a given calculation for SiH3OH (silanol)

using model chemistry: MP2/CEP-121G

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-121G
 hartrees
Energy at 0K-21.901743
Energy at 298.15K 
HF Energy-21.719762
Nuclear repulsion energy20.373137
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-121G
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' 3802 3710 58.50 117.15 0.27 0.43
2 A' 2246 2192 123.41 125.65 0.40 0.57
3 A' 2174 2121 90.59 282.14 0.06 0.11
4 A' 988 964 227.82 33.19 0.74 0.85
5 A' 962 939 160.71 23.90 0.75 0.86
6 A' 894 872 48.82 15.52 0.74 0.85
7 A' 710 693 104.46 21.05 0.35 0.52
8 A' 669 653 155.25 9.06 0.55 0.71
9 A" 2188 2135 203.74 108.39 0.75 0.86
10 A" 934 912 106.60 37.22 0.75 0.86
11 A" 684 668 75.08 25.14 0.75 0.86
12 A" 202 197 229.84 4.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8225.3 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 8027.9 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/CEP-121G
ABC
2.52962 0.41541 0.40902

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.028 -0.568 0.000
O2 0.028 1.173 0.000
H3 1.477 -0.945 0.000
H4 -0.665 -1.117 1.223
H5 -0.665 -1.117 -1.223
H6 -0.753 1.753 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.74161.49791.50921.50922.4492
O21.74162.56712.68762.68760.9727
H31.49792.56712.47322.47323.5011
H41.50922.68762.47322.44613.1213
H51.50922.68762.47322.44613.1213
H62.44920.97273.50113.12133.1213

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 126.583 O2 Si1 H3 104.579
O2 Si1 H4 111.336 O2 Si1 H5 111.336
H3 Si1 H4 110.659 H3 Si1 H5 110.659
H4 Si1 H5 108.273
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability