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All results from a given calculation for SiH3OH (silanol)

using model chemistry: wB97X-D/CEP-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 wB97X-D/CEP-31G*
 hartrees
Energy at 0K-22.276004
Energy at 298.15K 
HF Energy-22.276004
Nuclear repulsion energy20.877571
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 wB97X-D/CEP-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' 3941 3941 56.23 88.44 0.29 0.45
2 A' 2270 2270 127.18 103.73 0.36 0.53
3 A' 2217 2217 102.68 157.40 0.10 0.18
4 A' 992 992 175.98 12.13 0.73 0.84
5 A' 965 965 98.27 10.83 0.75 0.86
6 A' 900 900 97.61 11.58 0.75 0.86
7 A' 851 851 139.46 7.47 0.53 0.70
8 A' 674 674 71.17 4.37 0.62 0.76
9 A" 2215 2215 220.00 81.39 0.75 0.86
10 A" 941 941 76.01 16.03 0.75 0.86
11 A" 720 720 73.03 9.30 0.75 0.86
12 A" 204 204 133.77 2.65 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8444.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8444.3 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 wB97X-D/CEP-31G*
ABC
2.50399 0.45039 0.44124

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.032 -0.537 0.000
O2 0.032 1.136 0.000
H3 1.468 -0.951 0.000
H4 -0.664 -1.086 1.216
H5 -0.664 -1.086 -1.216
H6 -0.838 1.557 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.67341.49461.50421.50422.2679
O21.67342.53352.62692.62690.9661
H31.49462.53352.45742.45743.4070
H41.50422.62692.45742.43112.9151
H51.50422.62692.45742.43112.9151
H62.26790.96613.40702.91512.9151

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 115.857 O2 Si1 H3 106.073
O2 Si1 H4 111.412 O2 Si1 H5 111.412
H3 Si1 H4 110.064 H3 Si1 H5 110.064
H4 Si1 H5 107.828
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.165      
2 O -0.572      
3 H 0.017      
4 H -0.003      
5 H -0.003      
6 H 0.396      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.542 -0.273 0.000 1.566
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.142 -3.217 0.000
y -3.217 -19.083 0.000
z 0.000 0.000 -20.201
Traceless
 xyz
x 1.501 -3.217 0.000
y -3.217 0.088 0.000
z 0.000 0.000 -1.588
Polar
3z2-r2-3.176
x2-y20.942
xy-3.217
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.477 -0.108 0.000
y -0.108 3.574 0.000
z 0.000 0.000 3.233


<r2> (average value of r2) Å2
<r2> 33.247
(<r2>)1/2 5.766