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All results from a given calculation for SiH3OH (silanol)

using model chemistry: CCSD=FULL/aug-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 CCSD=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-366.698031
Energy at 298.15K 
HF Energy-366.209158
Nuclear repulsion energy64.756397
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 CCSD=FULL/aug-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' 3975 3780 89.77      
2 A' 2289 2177 100.12      
3 A' 2252 2141 95.38      
4 A' 1009 959 150.72      
5 A' 995 946 141.46      
6 A' 915 870 15.99      
7 A' 860 818 191.83      
8 A' 698 664 69.18      
9 A" 2246 2136 169.57      
10 A" 985 936 73.75      
11 A" 735 699 72.63      
12 A" 198 188 98.00      

Unscaled Zero Point Vibrational Energy (zpe) 8577.2 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 8156.9 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 CCSD=FULL/aug-cc-pVTZ
ABC
2.59145 0.46069 0.45201

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.030 -0.533 0.000
O2 0.030 1.120 0.000
H3 1.448 -0.932 0.000
H4 -0.648 -1.073 1.200
H5 -0.648 -1.073 -1.200
H6 -0.809 1.573 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.65261.47341.48041.48042.2661
O21.65262.49442.59042.59040.9528
H31.47342.49442.41942.41943.3713
H41.48042.59042.41942.39942.9098
H51.48042.59042.41942.39942.9098
H62.26610.95283.37132.90982.9098

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 118.365 O2 Si1 H3 105.729
O2 Si1 H4 111.426 O2 Si1 H5 111.426
H3 Si1 H4 109.991 H3 Si1 H5 109.991
H4 Si1 H5 108.270
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability