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All results from a given calculation for SiH3OH (silanol)

using model chemistry: B3PW91/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3PW91/6-31G**
 hartrees
Energy at 0K-367.070641
Energy at 298.15K 
HF Energy-367.070641
Nuclear repulsion energy64.325773
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 B3PW91/6-31G**
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' 3926 3762 73.68      
2 A' 2277 2182 130.63      
3 A' 2222 2129 121.09      
4 A' 1022 980 212.24      
5 A' 969 929 105.47      
6 A' 912 874 42.84      
7 A' 848 812 168.26      
8 A' 691 662 70.91      
9 A" 2216 2124 225.48      
10 A" 942 903 83.98      
11 A" 727 697 77.49      
12 A" 220 211 117.85      

Unscaled Zero Point Vibrational Energy (zpe) 8485.2 cm-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 8132.2 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 B3PW91/6-31G**
ABC
2.56363 0.45474 0.44582

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.030 -0.533 0.000
O2 0.030 1.130 0.000
H3 1.456 -0.940 0.000
H4 -0.647 -1.100 1.203
H5 -0.647 -1.100 -1.203
H6 -0.829 1.561 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.66311.48231.49281.49282.2629
O21.66312.51362.62322.62320.9611
H31.48232.51362.42792.42793.3873
H41.49282.62322.42792.40602.9258
H51.49282.62322.42792.40602.9258
H62.26290.96113.38732.92582.9258

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 116.601 O2 Si1 H3 105.953
O2 Si1 H4 112.341 O2 Si1 H5 112.341
H3 Si1 H4 109.388 H3 Si1 H5 109.388
H4 Si1 H5 107.394
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.634      
2 O -0.626      
3 H -0.100      
4 H -0.122      
5 H -0.122      
6 H 0.336      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.471 0.024 0.000 1.471
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.578 -3.048 0.000
y -3.048 -20.031 0.000
z 0.000 0.000 -21.514
Traceless
 xyz
x 1.194 -3.048 0.000
y -3.048 0.515 0.000
z 0.000 0.000 -1.710
Polar
3z2-r2-3.420
x2-y20.453
xy-3.048
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.707 -0.125 0.000
y -0.125 3.685 0.000
z 0.000 0.000 3.477


<r2> (average value of r2) Å2
<r2> 39.219
(<r2>)1/2 6.262