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

using model chemistry: B2PLYP/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-83.348373
Energy at 298.15K-83.349208
HF Energy-83.260000
Nuclear repulsion energy13.119260
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/cc-pVTZ
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 4003 3841 37.58      
2 Σ 965 926 139.80      
3 Π 334 320 122.12      
4 Π 334 320 122.11      

Unscaled Zero Point Vibrational Energy (zpe) 2817.7 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2703.3 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/cc-pVTZ
B
1.19072

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.317
Li2 0.000 0.000 -1.266
H3 0.000 0.000 1.267

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.58310.9501
Li21.58312.5331
H30.95012.5331

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
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.521      
2 Li 0.338      
3 H 0.183      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.569 0.000 0.000
y 0.000 2.569 0.000
z 0.000 0.000 2.521


<r2> (average value of r2) Å2
<r2> 10.894
(<r2>)1/2 3.301