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All results from a given calculation for SiH3OH (silanol)

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K-0.100090
HF Energy-0.100090
Nuclear repulsion energy31.412217
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 PM3
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' 3928 3826 11.17 92.49 0.32 0.48
2 A' 1959 1908 7.48 181.54 0.06 0.12
3 A' 1937 1886 3.83 137.50 0.58 0.74
4 A' 1031 1004 28.07 24.61 0.74 0.85
5 A' 929 904 87.38 2.33 0.73 0.85
6 A' 884 861 54.80 70.16 0.74 0.85
7 A' 865 843 28.61 31.23 0.74 0.85
8 A' 605 589 37.45 3.89 0.61 0.76
9 A" 1927 1877 6.32 134.51 0.75 0.86
10 A" 872 849 9.53 83.99 0.75 0.86
11 A" 620 604 50.00 7.20 0.75 0.86
12 A" 173 168 117.94 7.03 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7864.2 cm-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 7659.7 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 PM3
ABC
2.54855 0.43654 0.42858

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.030 -0.543 0.000
O2 0.030 1.158 0.000
H3 1.462 -0.986 0.000
H4 -0.647 -1.119 1.210
H5 -0.647 -1.119 -1.210
H6 -0.823 1.564 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.70141.49951.50081.50082.2731
O21.70142.57872.66582.66580.9443
H31.49952.57872.43522.43523.4241
H41.50082.66582.43522.41912.9481
H51.50082.66582.43522.41912.9481
H62.27310.94433.42412.94812.9481

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 115.447 O2 Si1 H3 107.173
O2 Si1 H4 112.556 O2 Si1 H5 112.556
H3 Si1 H4 108.517 H3 Si1 H5 108.517
H4 Si1 H5 107.398
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability