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All results from a given calculation for SiH3OH (silanol)

using model chemistry: CCSD=FULL/6-31G(2df,p)

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=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-366.558573
Energy at 298.15K 
HF Energy-366.157710
Nuclear repulsion energy64.931800
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=FULL/6-31G(2df,p)
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' 3981 3749 89.20      
2 A' 2322 2186 93.66      
3 A' 2280 2146 88.06      
4 A' 1033 972 192.83      
5 A' 1010 951 101.68      
6 A' 939 884 37.61      
7 A' 872 821 168.17      
8 A' 704 663 69.88      
9 A" 2272 2140 159.08      
10 A" 986 928 80.72      
11 A" 733 691 73.11      
12 A" 223 210 104.23      

Unscaled Zero Point Vibrational Energy (zpe) 8677.6 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 8170.8 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=FULL/6-31G(2df,p)
ABC
2.60098 0.46393 0.45480

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.030 -0.529 0.000
O2 0.030 1.118 0.000
H3 1.446 -0.926 0.000
H4 -0.644 -1.083 1.194
H5 -0.644 -1.083 -1.194
H6 -0.819 1.553 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.64661.47101.47891.47892.2485
O21.64662.48662.59262.59260.9544
H31.47102.48662.41232.41233.3584
H41.47892.59262.41232.38892.8990
H51.47892.59262.41232.38892.8990
H62.24850.95443.35842.89902.8990

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 117.138 O2 Si1 H3 105.665
O2 Si1 H4 111.988 O2 Si1 H5 111.988
H3 Si1 H4 109.723 H3 Si1 H5 109.723
H4 Si1 H5 107.741
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability