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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-83.055705
Energy at 298.15K-83.056872
HF Energy-82.919681
Nuclear repulsion energy12.876813
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/LANL2DZ
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 3886 3743 23.29      
2 Σ 983 947 106.23      
3 Π 518 499 252.47      
3 Π 518 499 252.47      

Unscaled Zero Point Vibrational Energy (zpe) 2952.7 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 2843.8 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/LANL2DZ
B
1.14872

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

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 -1.287
H3 0.000 0.000 1.291

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.60840.9699
Li21.60842.5783
H30.96992.5783

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