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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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 PBEPBEultrafine/6-31G(2df,p)
 hartrees
Energy at 0K-83.272976
Energy at 298.15K-83.273667
HF Energy-83.272976
Nuclear repulsion energy13.032262
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 PBEPBEultrafine/6-31G(2df,p)
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 3905 3865 30.66      
2 Σ 992 982 92.77      
3 Π 273 270 96.14      
3 Π 273 270 96.14      

Unscaled Zero Point Vibrational Energy (zpe) 2722.2 cm-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 2694.1 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 PBEPBEultrafine/6-31G(2df,p)
B
1.17703

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-31G(2df,p)

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 -1.272
H3 0.000 0.000 1.276

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.58880.9587
Li21.58882.5476
H30.95872.5476

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 PBEPBEultrafine/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.522      
2 Li 0.263      
3 H 0.259      


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 -3.985 3.985
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.243 0.000 0.000
y 0.000 -10.243 0.000
z 0.000 0.000 1.430
Traceless
 xyz
x -5.836 0.000 0.000
y 0.000 -5.836 0.000
z 0.000 0.000 11.673
Polar
3z2-r223.345
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 3.081 0.000 0.000
y 0.000 3.081 0.000
z 0.000 0.000 2.782


<r2> (average value of r2) Å2
<r2> 11.251
(<r2>)1/2 3.354