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

using model chemistry: B97D3/6-31G(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 B97D3/6-31G(2df,p)
 hartrees
Energy at 0K-83.343226
Energy at 298.15K-83.343868
HF Energy-83.343226
Nuclear repulsion energy12.995148
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 B97D3/6-31G(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 3940 3940 28.03      
2 Σ 981 981 96.43      
3 Π 255 255 95.25      
3 Π 255 255 95.25      

Unscaled Zero Point Vibrational Energy (zpe) 2715.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2715.8 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 B97D3/6-31G(2df,p)
B
1.16241

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.321
Li2 0.000 0.000 -1.280
H3 0.000 0.000 1.274

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.60070.9536
Li21.60072.5543
H30.95362.5543

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 B97D3/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.554      
2 Li 0.292      
3 H 0.262      


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 -4.121 4.121
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.142 0.000 0.000
y 0.000 -10.142 0.000
z 0.000 0.000 1.638
Traceless
 xyz
x -5.890 0.000 0.000
y 0.000 -5.890 0.000
z 0.000 0.000 11.780
Polar
3z2-r223.560
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 3.080 0.000 0.000
y 0.000 3.080 0.000
z 0.000 0.000 2.723


<r2> (average value of r2) Å2
<r2> 11.244
(<r2>)1/2 3.353