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All results from a given calculation for LiOH (lithium hydroxide)

using model chemistry: CISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at CISD/3-21G
 hartrees
Energy at 0K-82.584667
Energy at 298.15K-82.585793
HF Energy-82.452860
Nuclear repulsion energy13.216130
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/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 3720 3501 1.18      
2 Σ 1151 1083 64.45      
3 Π 472 444 205.75      
3 Π 472 444 205.75      

Unscaled Zero Point Vibrational Energy (zpe) 2906.7 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 2736.1 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/3-21G
B
1.23980

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.304
Li2 0.000 0.000 -1.237
H3 0.000 0.000 1.279

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.54110.9745
Li21.54112.5156
H30.97452.5156

picture of lithium hydroxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Li2 O1 H3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability