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All results from a given calculation for SiH3OH (silanol)

using model chemistry: CISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/6-31G
 hartrees
Energy at 0K-366.230873
Energy at 298.15K 
HF Energy-366.042737
Nuclear repulsion energy62.289763
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 CISD/6-31G
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' 3861 3621 53.21      
2 A' 2228 2089 137.35      
3 A' 2161 2027 119.61      
4 A' 1005 943 215.79      
5 A' 962 902 153.77      
6 A' 918 861 67.57      
7 A' 743 697 138.27      
8 A' 687 644 106.03      
9 A" 2161 2026 236.21      
10 A" 933 875 106.03      
11 A" 700 656 94.63      
12 A" 229 215 210.15      

Unscaled Zero Point Vibrational Energy (zpe) 8294.2 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 7778.3 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 CISD/6-31G
ABC
2.53213 0.41830 0.41187

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.028 -0.564 0.000
O2 0.028 1.171 0.000
H3 1.473 -0.958 0.000
H4 -0.663 -1.121 1.223
H5 -0.663 -1.121 -1.223
H6 -0.761 1.727 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.73481.49811.51111.51112.4231
O21.73482.57332.68802.68800.9655
H31.49812.57332.46722.46723.4933
H41.51112.68802.46722.44573.1009
H51.51112.68802.46722.44573.1009
H62.42310.96553.49333.10093.1009

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 125.170 O2 Si1 H3 105.256
O2 Si1 H4 111.629 O2 Si1 H5 111.629
H3 Si1 H4 110.142 H3 Si1 H5 110.142
H4 Si1 H5 108.044
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability