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All results from a given calculation for SiH3OH (silanol)

using model chemistry: HF/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/6-31G(2df,p)
 hartrees
Energy at 0K-366.158190
Energy at 298.15K 
HF Energy-366.158190
Nuclear repulsion energy65.382810
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 HF/6-31G(2df,p)
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' 4224 3825 123.52 62.22 0.28 0.43
2 A' 2357 2134 110.48 118.97 0.13 0.23
3 A' 2318 2099 145.11 110.87 0.14 0.25
4 A' 1087 984 235.28 4.41 0.73 0.84
5 A' 1059 959 132.64 10.17 0.75 0.86
6 A' 964 873 23.20 6.58 0.57 0.73
7 A' 910 824 227.60 4.17 0.22 0.36
8 A' 740 670 80.34 3.82 0.72 0.84
9 A" 2301 2083 224.15 50.71 0.75 0.86
10 A" 1037 939 107.67 11.46 0.75 0.86
11 A" 783 709 93.88 6.49 0.75 0.86
12 A" 205 186 115.70 1.43 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8992.0 cm-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 8142.3 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 HF/6-31G(2df,p)
ABC
2.62135 0.47056 0.46185

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.030 -0.524 0.000
O2 0.030 1.106 0.000
H3 1.439 -0.947 0.000
H4 -0.653 -1.066 1.195
H5 -0.653 -1.066 -1.195
H6 -0.786 1.570 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.63081.47081.47871.47872.2481
O21.63082.49012.57112.57110.9387
H31.47082.49012.41162.41163.3595
H41.47872.57112.41162.38972.8972
H51.47872.57112.41162.38972.8972
H62.24810.93873.35952.89722.8972

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 119.629 O2 Si1 H3 106.694
O2 Si1 H4 111.466 O2 Si1 H5 111.466
H3 Si1 H4 109.699 H3 Si1 H5 109.699
H4 Si1 H5 107.813
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.411      
2 O -0.623      
3 H -0.031      
4 H -0.051      
5 H -0.051      
6 H 0.345      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.361 0.173 0.000 1.372
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.852 -2.926 0.000
y -2.926 -20.026 0.000
z 0.000 0.000 -21.661
Traceless
 xyz
x 0.991 -2.926 0.000
y -2.926 0.730 0.000
z 0.000 0.000 -1.722
Polar
3z2-r2-3.444
x2-y20.174
xy-2.926
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.724 -0.109 0.000
y -0.109 3.563 0.000
z 0.000 0.000 3.568


<r2> (average value of r2) Å2
<r2> 38.503
(<r2>)1/2 6.205