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

using model chemistry: MP2/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-16.695855
Energy at 298.15K-16.696798
HF Energy-16.498698
Nuclear repulsion energy5.409616
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/CEP-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 Σ 3968 3767 40.33      
2 Σ 880 835 107.73      
3 Π 401 381 126.37      
3 Π 401 381 126.37      

Unscaled Zero Point Vibrational Energy (zpe) 2824.6 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 2681.6 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/CEP-31G*
B
1.09739

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.332
Li2 0.000 0.000 -1.318
H3 0.000 0.000 1.299

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.64980.9671
Li21.64982.6170
H30.96712.6170

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability