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All results from a given calculation for SiH3OH (silanol)

using model chemistry: QCISD(T)/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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-366.418855
Energy at 298.15K 
HF Energy-366.128915
Nuclear repulsion energy63.978671
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 QCISD(T)/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' 3804 3649        
2 A' 2301 2207        
3 A' 2247 2156        
4 A' 1031 989        
5 A' 990 949        
6 A' 937 899        
7 A' 854 820        
8 A' 702 673        
9 A" 2245 2154        
10 A" 956 917        
11 A" 737 707        
12 A" 226 217        

Unscaled Zero Point Vibrational Energy (zpe) 8514.8 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 8168.2 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 QCISD(T)/6-31G*
ABC
2.54082 0.44977 0.44071

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.031 -0.537 0.000
O2 0.031 1.137 0.000
H3 1.461 -0.940 0.000
H4 -0.650 -1.100 1.206
H5 -0.650 -1.100 -1.206
H6 -0.841 1.562 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.67451.48541.49531.49532.2736
O21.67452.52202.63172.63170.9703
H31.48542.52202.43652.43653.4004
H41.49532.63172.43652.41222.9294
H51.49532.63172.43652.41222.9294
H62.27360.97033.40042.92942.9294

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 115.987 O2 Si1 H3 105.745
O2 Si1 H4 112.121 O2 Si1 H5 112.121
H3 Si1 H4 109.654 H3 Si1 H5 109.654
H4 Si1 H5 107.530
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability