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All results from a given calculation for SiH3OH (silanol)

using model chemistry: QCISD(T)=FULL/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)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-366.712824
Energy at 298.15K 
HF Energy-366.208897
Nuclear repulsion energy64.588343
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)=FULL/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' 3924 3924        
2 A' 2279 2279        
3 A' 2239 2239        
4 A' 1001 1001        
5 A' 984 984        
6 A' 907 907        
7 A' 848 848        
8 A' 690 690        
9 A" 2235 2235        
10 A" 976 976        
11 A" 724 724        
12 A" 194 194        

Unscaled Zero Point Vibrational Energy (zpe) 8499.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8499.9 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 QCISD(T)=FULL/aug-cc-pVTZ
ABC
2.58224 0.45814 0.44939

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.030 -0.534 0.000
O2 0.030 1.124 0.000
H3 1.451 -0.929 0.000
H4 -0.647 -1.078 1.201
H5 -0.647 -1.078 -1.201
H6 -0.816 1.569 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.65841.47471.48181.48182.2674
O21.65842.49712.59782.59780.9561
H31.47472.49712.42202.42203.3739
H41.48182.59782.42202.40142.9116
H51.48182.59782.42202.40142.9116
H62.26740.95613.37392.91162.9116

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 117.757 O2 Si1 H3 105.541
O2 Si1 H4 111.513 O2 Si1 H5 111.513
H3 Si1 H4 110.006 H3 Si1 H5 110.006
H4 Si1 H5 108.251
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability