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All results from a given calculation for SiH3OH (silanol)

using model chemistry: CID/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/6-31G
 hartrees
Energy at 0K-366.229251
Energy at 298.15K 
HF Energy-366.042839
Nuclear repulsion energy62.333682
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 CID/6-31G
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' 3881 3629 54.71      
2 A' 2231 2086 137.24      
3 A' 2166 2025 117.25      
4 A' 1006 941 215.37      
5 A' 964 902 154.04      
6 A' 920 860 67.49      
7 A' 747 698 144.11      
8 A' 687 642 104.66      
9 A" 2166 2025 234.27      
10 A" 936 875 105.92      
11 A" 702 656 96.56      
12 A" 228 213 211.74      

Unscaled Zero Point Vibrational Energy (zpe) 8315.7 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 7776.9 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 CID/6-31G
ABC
2.53369 0.41897 0.41254

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.028 -0.563 0.000
O2 0.028 1.170 0.000
H3 1.472 -0.960 0.000
H4 -0.664 -1.118 1.223
H5 -0.664 -1.118 -1.223
H6 -0.759 1.727 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.73331.49791.51061.51062.4220
O21.73332.57332.68512.68510.9646
H31.49792.57332.46682.46683.4929
H41.51062.68512.46682.44543.0985
H51.51062.68512.46682.44543.0985
H62.42200.96463.49293.09853.0985

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 125.291 O2 Si1 H3 105.346
O2 Si1 H4 111.552 O2 Si1 H5 111.552
H3 Si1 H4 110.158 H3 Si1 H5 110.158
H4 Si1 H5 108.076
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability