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All results from a given calculation for SiH3OH (silanol)

using model chemistry: CCSD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-366.477866
Energy at 298.15K 
HF Energy-366.152018
Nuclear repulsion energy63.632491
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/cc-pVDZ
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' 3909 3703 70.83      
2 A' 2287 2166 103.87      
3 A' 2242 2124 89.30      
4 A' 1024 970 216.95      
5 A' 981 929 116.82      
6 A' 934 885 78.97      
7 A' 844 799 105.89      
8 A' 699 662 72.78      
9 A" 2238 2120 175.56      
10 A" 955 904 90.73      
11 A" 730 692 82.09      
12 A" 228 216 105.75      

Unscaled Zero Point Vibrational Energy (zpe) 8535.1 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 8085.3 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 CCSD/cc-pVDZ
ABC
2.53640 0.44281 0.43387

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.031 -0.543 0.000
O2 0.031 1.150 0.000
H3 1.461 -0.941 0.000
H4 -0.650 -1.099 1.206
H5 -0.650 -1.099 -1.206
H6 -0.848 1.546 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.69341.48361.49221.49222.2665
O21.69342.53252.64112.64110.9642
H31.48362.53252.43612.43613.3928
H41.49222.64112.43612.41182.9131
H51.49222.64112.43612.41182.9131
H62.26650.96423.39282.91312.9131

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 114.222 O2 Si1 H3 105.526
O2 Si1 H4 111.853 O2 Si1 H5 111.853
H3 Si1 H4 109.890 H3 Si1 H5 109.890
H4 Si1 H5 107.824
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability