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All results from a given calculation for SiH3OH (silanol)

using model chemistry: CCSD(T)/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/6-311+G(3df,2p)
 hartrees
Energy at 0K-366.612418
Energy at 298.15K 
HF Energy-366.204657
Nuclear repulsion energy64.657260
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 CCSD(T)/6-311+G(3df,2p)
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' 3940 3888        
2 A' 2277 2247        
3 A' 2234 2205        
4 A' 1006 993        
5 A' 985 972        
6 A' 908 896        
7 A' 841 830        
8 A' 689 680        
9 A" 2229 2199        
10 A" 966 954        
11 A" 726 717        
12 A" 198 196        

Unscaled Zero Point Vibrational Energy (zpe) 8499.2 cm-1
Scaled (by 0.9869) Zero Point Vibrational Energy (zpe) 8387.9 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 CCSD(T)/6-311+G(3df,2p)
ABC
2.58516 0.45949 0.45067

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.030 -0.533 0.000
O2 0.030 1.122 0.000
H3 1.450 -0.932 0.000
H4 -0.649 -1.080 1.200
H5 -0.649 -1.080 -1.200
H6 -0.812 1.576 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.65431.47541.48331.48332.2705
O21.65432.49662.59762.59760.9566
H31.47542.49662.42282.42283.3772
H41.48332.59762.42282.39962.9188
H51.48332.59762.42282.39962.9188
H62.27050.95663.37722.91882.9188

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 118.356 O2 Si1 H3 105.685
O2 Si1 H4 111.649 O2 Si1 H5 111.649
H3 Si1 H4 109.944 H3 Si1 H5 109.944
H4 Si1 H5 107.968
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability