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

using model chemistry: MP2=FULL/STO-3G

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=FULL/STO-3G
 hartrees
Energy at 0K-81.847664
Energy at 298.15K-81.849112
HF Energy-81.767460
Nuclear repulsion energy13.687866
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=FULL/STO-3G
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 4045 3595 45.14      
2 Σ 1404 1248 2.67      
3 Π 813 723 27.40      
3 Π 813 723 27.40      

Unscaled Zero Point Vibrational Energy (zpe) 3537.6 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 3144.6 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=FULL/STO-3G
B
1.38795

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.277
Li2 0.000 0.000 -1.165
H3 0.000 0.000 1.278

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.44221.0004
Li21.44222.4426
H31.00042.4426

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