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All results from a given calculation for SiH3OH (silanol)

using model chemistry: CCD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/3-21G*
 hartrees
Energy at 0K-364.508414
Energy at 298.15K 
HF Energy-364.292281
Nuclear repulsion energy64.392556
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 CCD/3-21G*
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' 3670 3510 37.50      
2 A' 2344 2242 111.05      
3 A' 2290 2191 107.99      
4 A' 1101 1053 260.32      
5 A' 995 952 119.40      
6 A' 969 927 4.65      
7 A' 833 797 189.71      
8 A' 737 705 157.93      
9 A" 2283 2184 190.99      
10 A" 958 917 105.11      
11 A" 784 750 108.97      
12 A" 279 267 152.71      

Unscaled Zero Point Vibrational Energy (zpe) 8621.6 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 8246.5 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 CCD/3-21G*
ABC
2.61017 0.45535 0.44723

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.028 -0.532 0.000
O2 0.028 1.120 0.000
H3 1.451 -0.942 0.000
H4 -0.642 -1.115 1.198
H5 -0.642 -1.115 -1.198
H6 -0.792 1.658 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.65121.48061.49161.49162.3387
O21.65122.50452.62262.62260.9816
H31.48062.50452.41762.41763.4339
H41.49162.62262.41762.39623.0249
H51.49162.62262.41762.39623.0249
H62.33870.98163.43393.02493.0249

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 123.293 O2 Si1 H3 106.073
O2 Si1 H4 113.026 O2 Si1 H5 113.026
H3 Si1 H4 108.866 H3 Si1 H5 108.866
H4 Si1 H5 106.883
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability