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

using model chemistry: HF/SDD

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 HF/SDD
 hartrees
Energy at 0K-82.921451
Energy at 298.15K-82.922664
HF Energy-82.921451
Nuclear repulsion energy13.112282
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 HF/SDD
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 4227 3806 16.58      
2 Σ 994 895 140.06      
3 Π 549 494 331.81      
3 Π 549 494 331.81      

Unscaled Zero Point Vibrational Energy (zpe) 3159.3 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 2844.6 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 HF/SDD
B
1.18174

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.318
Li2 0.000 0.000 -1.270
H3 0.000 0.000 1.262

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.58790.9434
Li21.58792.5314
H30.94342.5314

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
Charges from optimized geometry at HF/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -1.118      
2 Li 0.749      
3 H 0.369      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -4.413 4.413
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.344 0.000 0.000
y 0.000 -9.344 0.000
z 0.000 0.000 1.997
Traceless
 xyz
x -5.670 0.000 0.000
y 0.000 -5.670 0.000
z 0.000 0.000 11.341
Polar
3z2-r222.682
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.969 0.000 0.000
y 0.000 0.969 0.000
z 0.000 0.000 1.887


<r2> (average value of r2) Å2
<r2> 10.713
(<r2>)1/2 3.273