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All results from a given calculation for SiH3OH (silanol)

using model chemistry: MP4/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 MP4/aug-cc-pVTZ
 hartrees
Energy at 0K-366.631111
Energy at 298.15K 
HF Energy-366.208410
Nuclear repulsion energy64.327025
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 MP4/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' 3877 3773        
2 A' 2288 2227        
3 A' 2245 2185        
4 A' 998 972        
5 A' 983 957        
6 A' 909 885        
7 A' 839 817        
8 A' 686 668        
9 A" 2241 2181        
10 A" 965 939        
11 A" 721 701        
12 A" 209 203        

Unscaled Zero Point Vibrational Energy (zpe) 8480.6 cm-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 8253.3 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 MP4/aug-cc-pVTZ
ABC
2.56826 0.45416 0.44529

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.030 -0.537 0.000
O2 0.030 1.131 0.000
H3 1.454 -0.930 0.000
H4 -0.648 -1.083 1.202
H5 -0.648 -1.083 -1.202
H6 -0.826 1.566 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.66721.47691.48461.48462.2704
O21.66722.50472.60862.60860.9606
H31.47692.50472.42662.42663.3807
H41.48462.60862.42662.40412.9143
H51.48462.60862.42662.40412.9143
H62.27040.96063.38072.91432.9143

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 116.961 O2 Si1 H3 105.456
O2 Si1 H4 111.586 O2 Si1 H5 111.586
H3 Si1 H4 110.041 H3 Si1 H5 110.041
H4 Si1 H5 108.126
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability