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All results from a given calculation for SiH3OH (silanol)

using model chemistry: CID/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 CID/3-21G*
 hartrees
Energy at 0K-364.494417
Energy at 298.15K 
HF Energy-364.292691
Nuclear repulsion energy64.554578
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 CID/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' 3738 3478 47.56      
2 A' 2374 2209 117.00      
3 A' 2322 2161 119.16      
4 A' 1113 1036 280.34      
5 A' 1009 939 129.25      
6 A' 978 910 1.40      
7 A' 838 779 188.40      
8 A' 737 685 172.04      
9 A" 2312 2151 206.05      
10 A" 974 907 114.20      
11 A" 792 737 114.35      
12 A" 271 252 157.89      

Unscaled Zero Point Vibrational Energy (zpe) 8729.6 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 8122.9 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 CID/3-21G*
ABC
2.62926 0.45723 0.44925

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.028 -0.531 0.000
O2 0.028 1.116 0.000
H3 1.446 -0.945 0.000
H4 -0.643 -1.109 1.195
H5 -0.643 -1.109 -1.195
H6 -0.780 1.665 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.64721.47671.48751.48752.3399
O21.64722.50182.61372.61370.9770
H31.47672.50182.41172.41173.4303
H41.48752.61372.41172.38993.0238
H51.48752.61372.41172.38993.0238
H62.33990.97703.43033.02383.0238

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 124.170 O2 Si1 H3 106.296
O2 Si1 H4 112.882 O2 Si1 H5 112.882
H3 Si1 H4 108.897 H3 Si1 H5 108.897
H4 Si1 H5 106.897
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability