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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/3-21G
 hartrees
Energy at 0K-82.802965
Energy at 298.15K-82.804047
HF Energy-82.754832
Nuclear repulsion energy13.221363
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 B2PLYP=FULL/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 3698 3521 9.35      
2 Σ 1133 1079 43.06      
3 Π 447 425 198.97      
3 Π 447 425 198.97      

Unscaled Zero Point Vibrational Energy (zpe) 2862.6 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 2725.2 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 B2PLYP=FULL/3-21G
B
1.24307

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.303
Li2 0.000 0.000 -1.235
H3 0.000 0.000 1.280

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.53850.9765
Li21.53852.5150
H30.97652.5150

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