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All results from a given calculation for SiH3OH (silanol)

using model chemistry: CCSD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-366.521744
Energy at 298.15K 
HF Energy-366.184337
Nuclear repulsion energy64.674894
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/6-311G**
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' 3987 3987 74.35      
2 A' 2332 2332 109.63      
3 A' 2288 2288 111.08      
4 A' 1057 1057 277.30      
5 A' 1012 1012 133.38      
6 A' 909 909 11.36      
7 A' 857 857 201.28      
8 A' 696 696 98.62      
9 A" 2278 2278 201.12      
10 A" 981 981 116.89      
11 A" 753 753 101.78      
12 A" 202 202 118.07      

Unscaled Zero Point Vibrational Energy (zpe) 8674.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8674.9 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/6-311G**
ABC
2.60456 0.45899 0.44988

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.031 -0.532 0.000
O2 0.031 1.124 0.000
H3 1.443 -0.941 0.000
H4 -0.649 -1.085 1.192
H5 -0.649 -1.085 -1.192
H6 -0.818 1.563 0.000

Atom - Atom Distances (Å)
  Si1 O2 H3 H4 H5 H6
Si11.65641.47071.47931.47932.2598
O21.65642.50262.60082.60080.9548
H31.47072.50262.41192.41193.3736
H41.47932.60082.41192.38422.9085
H51.47932.60082.41192.38422.9085
H62.25980.95483.37362.90852.9085

picture of silanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 O2 H6 117.310 O2 Si1 H3 106.161
O2 Si1 H4 111.956 O2 Si1 H5 111.956
H3 Si1 H4 109.687 H3 Si1 H5 109.687
H4 Si1 H5 107.389
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability