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All results from a given calculation for SiH3OH (silanol)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-81.110746
Energy at 298.15K 
HF Energy-80.933988
Nuclear repulsion energy25.307327
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/LANL2DZ
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' 3835 3693 65.69 105.21 0.30 0.46
2 A' 2302 2217 92.39 108.03 0.31 0.47
3 A' 2240 2158 90.19 201.11 0.07 0.13
4 A' 1025 987 212.86 33.56 0.74 0.85
5 A' 1001 965 156.32 26.83 0.75 0.86
6 A' 920 886 70.90 13.55 0.74 0.85
7 A' 742 715 98.59 19.03 0.35 0.52
8 A' 693 668 161.75 7.26 0.55 0.71
9 A" 2241 2158 165.61 75.13 0.75 0.86
10 A" 985 949 87.81 40.90 0.75 0.86
11 A" 719 693 90.51 20.32 0.75 0.86
12 A" 238 229 231.84 4.82 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8470.6 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 8158.1 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/LANL2DZ
ABC
2.59559 0.42367 0.41708

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.028 -0.562 0.000
O2 0.028 1.162 0.000
H3 1.455 -0.948 0.000
H4 -0.655 -1.107 1.206
H5 -0.655 -1.107 -1.206
H6 -0.758 1.737 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.72411.47811.48981.48982.4301
O21.72412.54712.65932.65930.9739
H31.47812.54712.43592.43593.4795
H41.48982.65932.43592.41273.0916
H51.48982.65932.43592.41273.0916
H62.43010.97393.47953.09163.0916

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 126.215 O2 Si1 H3 105.135
O2 Si1 H4 111.465 O2 Si1 H5 111.465
H3 Si1 H4 110.319 H3 Si1 H5 110.319
H4 Si1 H5 108.141
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability