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

using model chemistry: HF/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 HF/3-21G*
 hartrees
Energy at 0K-82.453252
Energy at 298.15K-82.454367
HF Energy-82.453252
Nuclear repulsion energy13.335987
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/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 4012 3621 1.37      
2 Σ 1162 1049 112.25      
3 Π 466 421 254.37      
3 Π 466 421 254.37      

Unscaled Zero Point Vibrational Energy (zpe) 3053.6 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 2756.2 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 HF/3-21G*
B
1.25124

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.305
Li2 0.000 0.000 -1.232
H3 0.000 0.000 1.259

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.53670.9547
Li21.53672.4914
H30.95472.4914

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/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.854      
2 Li 0.515      
3 H 0.339      


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 -3.434 3.434
CHELPG 0.000 0.000 -3.514 3.514
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.126 0.000 0.000
y 0.000 -9.126 0.000
z 0.000 0.000 0.691
Traceless
 xyz
x -4.908 0.000 0.000
y 0.000 -4.908 0.000
z 0.000 0.000 9.817
Polar
3z2-r219.633
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 1.027 0.000 0.000
y 0.000 1.027 0.000
z 0.000 0.000 2.335


<r2> (average value of r2) Å2
<r2> 10.539
(<r2>)1/2 3.246