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All results from a given calculation for SiH3OH (silanol)

using model chemistry: QCISD(T)/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-366.630981
Energy at 298.15K 
HF Energy-366.208565
Nuclear repulsion energy64.388171
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 QCISD(T)/aug-cc-pVTZ
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' 3896 3766        
2 A' 2279 2204        
3 A' 2236 2161        
4 A' 996 963        
5 A' 981 948        
6 A' 910 880        
7 A' 846 818        
8 A' 687 664        
9 A" 2231 2157        
10 A" 961 930        
11 A" 722 698        
12 A" 205 198        

Unscaled Zero Point Vibrational Energy (zpe) 8474.4 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 8193.1 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 QCISD(T)/aug-cc-pVTZ
ABC
2.56739 0.45529 0.44645

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.030 -0.536 0.000
O2 0.030 1.129 0.000
H3 1.454 -0.932 0.000
H4 -0.650 -1.081 1.203
H5 -0.650 -1.081 -1.203
H6 -0.822 1.568 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.66431.47781.48571.48572.2700
O21.66432.50432.60652.60650.9593
H31.47782.50432.42822.42823.3809
H41.48572.60652.42822.40572.9148
H51.48572.60652.42822.40572.9148
H62.27000.95933.38092.91482.9148

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 117.262 O2 Si1 H3 105.536
O2 Si1 H4 111.548 O2 Si1 H5 111.548
H3 Si1 H4 110.043 H3 Si1 H5 110.043
H4 Si1 H5 108.119
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability