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All results from a given calculation for SiH3OH (silanol)

using model chemistry: CISD/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 CISD/6-311+G(3df,2p)
 hartrees
Energy at 0K-366.566050
Energy at 298.15K 
HF Energy-366.205266
Nuclear repulsion energy65.073230
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/6-311+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' 4069 3751 108.39      
2 A' 2330 2148 104.45      
3 A' 2290 2111 106.29      
4 A' 1037 956 208.41      
5 A' 1016 936 110.09      
6 A' 925 852 12.10      
7 A' 863 795 211.56      
8 A' 705 650 76.79      
9 A" 2280 2102 183.56      
10 A" 997 919 85.68      
11 A" 751 692 74.93      
12 A" 195 180 106.61      

Unscaled Zero Point Vibrational Energy (zpe) 8728.3 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 8045.8 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 CISD/6-311+G(3df,2p)
ABC
2.61886 0.46527 0.45661

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.030 -0.529 0.000
O2 0.030 1.113 0.000
H3 1.441 -0.936 0.000
H4 -0.649 -1.070 1.194
H5 -0.649 -1.070 -1.194
H6 -0.795 1.582 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.64211.46861.47621.47622.2663
O21.64212.48782.57902.57900.9483
H31.46862.48782.41062.41063.3670
H41.47622.57902.41062.38852.9120
H51.47622.57902.41062.38852.9120
H62.26630.94833.36702.91202.9120

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 119.640 O2 Si1 H3 106.080
O2 Si1 H4 111.486 O2 Si1 H5 111.486
H3 Si1 H4 109.894 H3 Si1 H5 109.894
H4 Si1 H5 108.001
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability