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All results from a given calculation for SiH3OH (silanol)

using model chemistry: CISD/daug-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 CISD/daug-cc-pVDZ
 hartrees
Energy at 0K-366.482466
Energy at 298.15K 
HF Energy-366.165938
Nuclear repulsion energy63.671534
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 CISD/daug-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' 3991 3991 83.01      
2 A' 2310 2310 105.11      
3 A' 2270 2270 91.73      
4 A' 1009 1009 185.85      
5 A' 993 993 110.93      
6 A' 940 940 76.23      
7 A' 842 842 140.92      
8 A' 696 696 62.22      
9 A" 2266 2266 171.04      
10 A" 974 974 82.72      
11 A" 731 731 67.46      
12 A" 180 180 98.81      

Unscaled Zero Point Vibrational Energy (zpe) 8600.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8600.9 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 CISD/daug-cc-pVDZ
ABC
2.54902 0.44213 0.43376

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.031 -0.547 0.000
O2 0.031 1.148 0.000
H3 1.458 -0.938 0.000
H4 -0.654 -1.083 1.207
H5 -0.654 -1.083 -1.207
H6 -0.823 1.578 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.69451.48021.48791.48792.2902
O21.69452.52762.62712.62710.9562
H31.48022.52762.43722.43723.3967
H41.48792.62712.43722.41492.9271
H51.48792.62712.43722.41492.9271
H62.29020.95623.39672.92712.9271

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 116.766 O2 Si1 H3 105.339
O2 Si1 H4 111.113 O2 Si1 H5 111.113
H3 Si1 H4 110.393 H3 Si1 H5 110.393
H4 Si1 H5 108.484
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability