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All results from a given calculation for SiH3OH (silanol)

using model chemistry: MP4/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/cc-pVTZ
 hartrees
Energy at 0K-366.620028
Energy at 298.15K 
HF Energy-366.206149
Nuclear repulsion energy64.480529
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 MP4/cc-pVTZ
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' 3900 3780        
2 A' 2291 2220        
3 A' 2246 2177        
4 A' 1015 983        
5 A' 992 961        
6 A' 926 897        
7 A' 852 826        
8 A' 695 674        
9 A" 2241 2172        
10 A" 970 940        
11 A" 727 705        
12 A" 213 207        

Unscaled Zero Point Vibrational Energy (zpe) 8534.1 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8271.2 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 MP4/cc-pVTZ
ABC
2.57112 0.45699 0.44786

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.031 -0.534 0.000
O2 0.031 1.128 0.000
H3 1.453 -0.931 0.000
H4 -0.647 -1.086 1.200
H5 -0.647 -1.086 -1.200
H6 -0.831 1.549 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.66171.47661.48471.48472.2542
O21.66172.50232.60792.60790.9593
H31.47662.50232.42352.42353.3716
H41.48472.60792.42352.39982.9014
H51.48472.60792.42352.39982.9014
H62.25420.95933.37162.90142.9014

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 116.043 O2 Si1 H3 105.601
O2 Si1 H4 111.841 O2 Si1 H5 111.841
H3 Si1 H4 109.854 H3 Si1 H5 109.854
H4 Si1 H5 107.843
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability