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All results from a given calculation for SiH3OH (silanol)

using model chemistry: CID/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/cc-pVTZ
 hartrees
Energy at 0K-366.571544
Energy at 298.15K 
HF Energy-366.206934
Nuclear repulsion energy64.947086
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 CID/cc-pVTZ
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' 4056 3758 103.00      
2 A' 2336 2165 108.93      
3 A' 2296 2127 106.56      
4 A' 1042 966 214.18      
5 A' 1020 945 116.40      
6 A' 938 869 14.17      
7 A' 881 816 201.46      
8 A' 712 659 75.84      
9 A" 2286 2118 192.29      
10 A" 999 925 92.79      
11 A" 753 698 80.80      
12 A" 206 191 103.43      

Unscaled Zero Point Vibrational Energy (zpe) 8762.5 cm-1
Scaled (by 0.9265) Zero Point Vibrational Energy (zpe) 8118.4 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 CID/cc-pVTZ
ABC
2.60554 0.46356 0.45468

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.030 -0.530 0.000
O2 0.030 1.117 0.000
H3 1.443 -0.938 0.000
H4 -0.649 -1.073 1.195
H5 -0.649 -1.073 -1.195
H6 -0.807 1.564 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.64701.47051.47821.47822.2553
O21.64702.49412.58562.58560.9491
H31.47052.49412.41342.41343.3652
H41.47822.58562.41342.39062.8995
H51.47822.58562.41342.39062.8995
H62.25530.94913.36522.89952.8995

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 118.118 O2 Si1 H3 106.126
O2 Si1 H4 111.540 O2 Si1 H5 111.540
H3 Si1 H4 109.858 H3 Si1 H5 109.858
H4 Si1 H5 107.917
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability