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All results from a given calculation for SiH3OH (silanol)

using model chemistry: MP4/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-366.623453
Energy at 298.15K 
HF Energy-366.210278
Nuclear repulsion energy64.649759
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/Def2TZVPP
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' 3901 3901        
2 A' 2295 2295        
3 A' 2253 2253        
4 A' 1014 1014        
5 A' 994 994        
6 A' 922 922        
7 A' 853 853        
8 A' 695 695        
9 A" 2247 2247        
10 A" 973 973        
11 A" 729 729        
12 A" 213 213        

Unscaled Zero Point Vibrational Energy (zpe) 8544.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8544.8 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/Def2TZVPP
ABC
2.58486 0.45949 0.45037

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.031 -0.532 0.000
O2 0.031 1.124 0.000
H3 1.449 -0.932 0.000
H4 -0.647 -1.081 1.197
H5 -0.647 -1.081 -1.197
H6 -0.826 1.554 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.65641.47331.48101.48102.2551
O21.65642.49782.59902.59900.9585
H31.47332.49782.41792.41793.3696
H41.48102.59902.41792.39452.8995
H51.48102.59902.41792.39452.8995
H62.25510.95853.36962.89952.8995

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 116.625 O2 Si1 H3 105.750
O2 Si1 H4 111.748 O2 Si1 H5 111.748
H3 Si1 H4 109.856 H3 Si1 H5 109.856
H4 Si1 H5 107.878
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability