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All results from a given calculation for SiH3OH (silanol)

using model chemistry: QCISD/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 QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-366.530362
Energy at 298.15K 
HF Energy-366.157513
Nuclear repulsion energy64.750475
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/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' 3968 3759 86.67      
2 A' 2313 2191 93.98      
3 A' 2272 2152 88.59      
4 A' 1032 977 187.97      
5 A' 1008 955 101.85      
6 A' 939 889 56.96      
7 A' 864 819 149.77      
8 A' 705 668 68.19      
9 A" 2265 2146 159.07      
10 A" 983 931 80.27      
11 A" 733 695 72.19      
12 A" 220 209 103.01      

Unscaled Zero Point Vibrational Energy (zpe) 8650.3 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 8195.3 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 QCISD/6-31G(2df,p)
ABC
2.58986 0.46107 0.45193

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.030 -0.531 0.000
O2 0.030 1.122 0.000
H3 1.449 -0.928 0.000
H4 -0.645 -1.085 1.196
H5 -0.645 -1.085 -1.196
H6 -0.824 1.550 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.65281.47341.48121.48122.2494
O21.65282.49342.59962.59960.9557
H31.47342.49342.41632.41633.3630
H41.48122.59962.41632.39272.8995
H51.48122.59962.41632.39272.8995
H62.24940.95573.36302.89952.8995

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 116.601 O2 Si1 H3 105.659
O2 Si1 H4 111.977 O2 Si1 H5 111.977
H3 Si1 H4 109.736 H3 Si1 H5 109.736
H4 Si1 H5 107.742
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability