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All results from a given calculation for SiH3OH (silanol)

using model chemistry: MP3=FULL/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 MP3=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-366.780528
Energy at 298.15K 
HF Energy-366.205215
Nuclear repulsion energy65.065409
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 MP3=FULL/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' 4034 4034 104.50      
2 A' 2310 2310 102.54      
3 A' 2267 2267 95.27      
4 A' 1022 1022 200.33      
5 A' 1001 1001 104.23      
6 A' 920 920 9.98      
7 A' 855 855 204.97      
8 A' 696 696 76.80      
9 A" 2262 2262 172.66      
10 A" 982 982 79.39      
11 A" 743 743 72.70      
12 A" 199 199 105.53      

Unscaled Zero Point Vibrational Energy (zpe) 8645.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8645.1 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 MP3=FULL/6-311+G(3df,2p)
ABC
2.61540 0.46543 0.45671

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/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 1.442 -0.934 0.000
H4 -0.648 -1.072 1.195
H5 -0.648 -1.072 -1.195
H6 -0.798 1.580 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.64171.46921.47701.47702.2657
O21.64172.48652.58052.58050.9502
H31.46922.48652.41162.41163.3669
H41.47702.58052.41162.38942.9127
H51.47702.58052.41162.38942.9127
H62.26570.95023.36692.91272.9127

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 119.483 O2 Si1 H3 105.990
O2 Si1 H4 111.563 O2 Si1 H5 111.563
H3 Si1 H4 109.875 H3 Si1 H5 109.875
H4 Si1 H5 107.973
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability