return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for SiH3OH (silanol)

using model chemistry: G3B3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at G3B3
 hartrees
Energy at 0K-366.955488
Energy at 298.15K-366.950668
HF Energy-367.142863
Nuclear repulsion energy64.223199
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 B3LYP/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' 3813 3662 60.47 89.91 0.29 0.45
2 A' 2289 2198 138.07 98.72 0.26 0.42
3 A' 2231 2142 123.95 150.74 0.09 0.16
4 A' 1030 989 221.09 15.95 0.69 0.82
5 A' 976 938 117.09 17.29 0.75 0.86
6 A' 918 881 71.07 13.61 0.74 0.85
7 A' 850 816 143.68 8.19 0.20 0.33
8 A' 693 666 69.51 6.16 0.67 0.80
9 A" 2226 2137 235.19 64.18 0.75 0.86
10 A" 946 909 90.15 21.53 0.75 0.86
11 A" 728 699 78.16 11.49 0.75 0.86
12 A" 227 218 118.25 2.60 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8463.6 cm-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 8127.6 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 B3LYP/6-31G*
ABC
2.56307 0.45319 0.44416

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.031 -0.534 0.000
O2 0.031 1.133 0.000
H3 1.455 -0.939 0.000
H4 -0.646 -1.103 1.202
H5 -0.646 -1.103 -1.202
H6 -0.836 1.562 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.66661.48121.49181.49182.2677
O21.66662.51432.62642.62640.9667
H31.48122.51432.42652.42653.3916
H41.49182.62642.42652.40332.9289
H51.49182.62642.42652.40332.9289
H62.26770.96673.39162.92892.9289

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 116.353 O2 Si1 H3 105.871
O2 Si1 H4 112.409 O2 Si1 H5 112.409
H3 Si1 H4 109.402 H3 Si1 H5 109.402
H4 Si1 H5 107.312
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.561      
2 O -0.705      
3 H -0.075      
4 H -0.098      
5 H -0.098      
6 H 0.416      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.489 0.005 0.000 1.489
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 39.385
(<r2>)1/2 6.276