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

using model chemistry: PBEPBE/6-31+G**

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 PBEPBE/6-31+G**
 hartrees
Energy at 0K-83.273918
Energy at 298.15K-83.274647
HF Energy-83.273918
Nuclear repulsion energy12.894933
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 PBEPBE/6-31+G**
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 3922 3877 46.17      
2 Σ 915 904 169.11      
3 Π 296 292 155.15      
3 Π 296 292 155.15      

Unscaled Zero Point Vibrational Energy (zpe) 2714.1 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 2683.2 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 PBEPBE/6-31+G**
B
1.14592

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.323
Li2 0.000 0.000 -1.289
H3 0.000 0.000 1.285

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.61180.9624
Li21.61182.5742
H30.96242.5742

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 PBEPBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.857      
2 Li 0.516      
3 H 0.341      


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 -4.401 4.401
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.428 0.000 0.000
y 0.000 -10.428 0.000
z 0.000 0.000 1.511
Traceless
 xyz
x -5.969 0.000 0.000
y 0.000 -5.969 0.000
z 0.000 0.000 11.938
Polar
3z2-r223.877
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 2.475 0.000 0.000
y 0.000 2.475 0.000
z 0.000 0.000 3.034


<r2> (average value of r2) Å2
<r2> 11.498
(<r2>)1/2 3.391