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All results from a given calculation for SiH3OH (silanol)

using model chemistry: M06-2X/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at M06-2X/6-311G**
 hartrees
Energy at 0K-367.118954
Energy at 298.15K 
HF Energy-367.118954
Nuclear repulsion energy64.638287
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 M06-2X/6-311G**
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' 3964 3964 99.93 77.74 0.28 0.44
2 A' 2330 2330 102.83 136.16 0.21 0.35
3 A' 2284 2284 104.83 188.37 0.10 0.18
4 A' 1031 1031 239.95 16.47 0.73 0.84
5 A' 984 984 109.57 21.81 0.75 0.86
6 A' 903 903 13.32 10.04 0.59 0.74
7 A' 827 827 200.55 8.74 0.47 0.64
8 A' 677 677 99.85 5.96 0.74 0.85
9 A" 2275 2275 189.39 80.86 0.75 0.86
10 A" 960 960 95.18 24.36 0.75 0.86
11 A" 738 738 91.25 14.54 0.75 0.86
12 A" 146 146 129.25 2.95 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8559.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8559.4 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 M06-2X/6-311G**
ABC
2.60398 0.45841 0.44975

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.030 -0.533 0.000
O2 0.030 1.122 0.000
H3 1.445 -0.944 0.000
H4 -0.650 -1.084 1.196
H5 -0.650 -1.084 -1.196
H6 -0.803 1.593 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.65461.47351.48221.48222.2827
O21.65462.50372.60002.60000.9569
H31.47352.50372.41632.41633.3892
H41.48222.60002.41632.39182.9359
H51.48222.60002.41632.39182.9359
H62.28270.95693.38922.93592.9359

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 119.461 O2 Si1 H3 106.196
O2 Si1 H4 111.852 O2 Si1 H5 111.852
H3 Si1 H4 109.676 H3 Si1 H5 109.676
H4 Si1 H5 107.582
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.814      
2 O -0.656      
3 H -0.138      
4 H -0.160      
5 H -0.160      
6 H 0.301      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.479 -0.090 0.000 1.481
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.947 -3.184 0.000
y -3.184 -20.353 0.000
z 0.000 0.000 -21.807
Traceless
 xyz
x 1.132 -3.184 0.000
y -3.184 0.524 0.000
z 0.000 0.000 -1.657
Polar
3z2-r2-3.314
x2-y20.405
xy-3.184
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.062 -0.084 0.000
y -0.084 3.778 0.000
z 0.000 0.000 3.834


<r2> (average value of r2) Å2
<r2> 39.208
(<r2>)1/2 6.262