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

using model chemistry: B3LYPultrafine/6-31G**

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 B3LYPultrafine/6-31G**
 hartrees
Energy at 0K-83.374088
Energy at 298.15K-83.374715
HF Energy-83.374088
Nuclear repulsion energy13.071710
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 B3LYPultrafine/6-31G**
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 3996 3839 28.30      
2 Σ 1006 967 98.11      
3 Π 249 239 140.33      
3 Π 249 239 140.33      

Unscaled Zero Point Vibrational Energy (zpe) 2749.7 cm-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 2642.0 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 B3LYPultrafine/6-31G**
B
1.18365

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-31G**

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 -1.268
H3 0.000 0.000 1.272

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.58450.9553
Li21.58452.5398
H30.95532.5398

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 B3LYPultrafine/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.758      
2 Li 0.479      
3 H 0.280      


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 -3.673 3.673
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.907 0.000 0.000
y 0.000 -9.907 0.000
z 0.000 0.000 0.863
Traceless
 xyz
x -5.385 0.000 0.000
y 0.000 -5.385 0.000
z 0.000 0.000 10.770
Polar
3z2-r221.540
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 2.254 0.000 0.000
y 0.000 2.254 0.000
z 0.000 0.000 2.808


<r2> (average value of r2) Å2
<r2> 11.188
(<r2>)1/2 3.345