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

using model chemistry: MP2/6-311+G(3df,2p)

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 MP2/6-311+G(3df,2p)
 hartrees
Energy at 0K-83.222367
Energy at 298.15K-83.223325
HF Energy-82.949979
Nuclear repulsion energy13.005787
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 MP2/6-311+G(3df,2p)
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 4047 3818 50.03      
2 Σ 929 876 175.68      
3 Π 396 374 133.48      
3 Π 396 374 133.48      

Unscaled Zero Point Vibrational Energy (zpe) 2883.7 cm-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 2720.5 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 MP2/6-311+G(3df,2p)
B
1.16167

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.321
Li2 0.000 0.000 -1.281
H3 0.000 0.000 1.272

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.60180.9502
Li21.60182.5521
H30.95022.5521

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