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All results from a given calculation for SiH3OH (silanol)

using model chemistry: CCSD/6-31G*

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/6-31G*
 hartrees
Energy at 0K-366.413683
Energy at 298.15K 
HF Energy-366.129181
Nuclear repulsion energy64.071204
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/6-31G*
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' 3838 3624 66.40      
2 A' 2310 2182 134.67      
3 A' 2260 2134 111.09      
4 A' 1035 977 220.42      
5 A' 994 939 134.20      
6 A' 938 886 105.90      
7 A' 862 814 134.90      
8 A' 705 666 73.33      
9 A" 2256 2131 218.43      
10 A" 961 908 97.55      
11 A" 742 700 87.92      
12 A" 220 208 127.91      

Unscaled Zero Point Vibrational Energy (zpe) 8561.0 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 8084.2 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/6-31G*
ABC
2.54705 0.45107 0.44207

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.031 -0.537 0.000
O2 0.031 1.135 0.000
H3 1.459 -0.942 0.000
H4 -0.651 -1.096 1.205
H5 -0.651 -1.096 -1.205
H6 -0.836 1.567 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.67151.48421.49381.49382.2751
O21.67152.52012.62612.62610.9683
H31.48422.52012.43502.43503.3997
H41.49382.62612.43502.41082.9291
H51.49382.62612.43502.41082.9291
H62.27510.96833.39972.92912.9291

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 116.502 O2 Si1 H3 105.837
O2 Si1 H4 112.002 O2 Si1 H5 112.002
H3 Si1 H4 109.698 H3 Si1 H5 109.698
H4 Si1 H5 107.593
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability