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All results from a given calculation for SiH3OH (silanol)

using model chemistry: CCSD(T)=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)=FULL/TZVP
 hartrees
Energy at 0K-366.587785
Energy at 298.15K 
HF Energy-366.188127
Nuclear repulsion energy64.188073
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 CCSD(T)=FULL/TZVP
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' 3908 3736        
2 A' 2296 2195        
3 A' 2249 2150        
4 A' 1006 962        
5 A' 985 942        
6 A' 890 851        
7 A' 849 812        
8 A' 673 643        
9 A" 2245 2146        
10 A" 959 917        
11 A" 716 685        
12 A" 186 178        

Unscaled Zero Point Vibrational Energy (zpe) 8481.3 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 8108.1 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 CCSD(T)=FULL/TZVP
ABC
2.56601 0.45164 0.44244

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.031 -0.539 0.000
O2 0.031 1.136 0.000
H3 1.451 -0.938 0.000
H4 -0.653 -1.080 1.199
H5 -0.653 -1.080 -1.199
H6 -0.836 1.550 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.67501.47441.48291.48292.2615
O21.67502.51352.61132.61130.9606
H31.47442.51352.42562.42563.3790
H41.48292.61132.42562.39752.8963
H51.48292.61132.42562.39752.8963
H62.26150.96063.37902.89632.8963

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 115.509 O2 Si1 H3 105.718
O2 Si1 H4 111.420 O2 Si1 H5 111.420
H3 Si1 H4 110.211 H3 Si1 H5 110.211
H4 Si1 H5 107.877
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability