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

using model chemistry: HSEh1PBE/cc-pVTZ

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 HSEh1PBE/cc-pVTZ
 hartrees
Energy at 0K-83.314683
Energy at 298.15K-83.315488
HF Energy-83.314683
Nuclear repulsion energy13.155332
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 HSEh1PBE/cc-pVTZ
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 4046 3889 35.33      
2 Σ 967 929 146.32      
3 Π 320 308 125.35      
3 Π 320 308 125.35      

Unscaled Zero Point Vibrational Energy (zpe) 2826.9 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 2716.9 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 HSEh1PBE/cc-pVTZ
B
1.19746

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.315
Li2 0.000 0.000 -1.261
H3 0.000 0.000 1.263

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.57570.9479
Li21.57572.5236
H30.94792.5236

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 HSEh1PBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.465      
2 Li 0.294      
3 H 0.172      


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 -4.243 4.243
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.806 0.000 0.000
y 0.000 -9.806 0.000
z 0.000 0.000 1.391
Traceless
 xyz
x -5.599 0.000 0.000
y 0.000 -5.599 0.000
z 0.000 0.000 11.197
Polar
3z2-r222.395
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 2.496 0.000 0.000
y 0.000 2.496 0.000
z 0.000 0.000 2.450


<r2> (average value of r2) Å2
<r2> 10.950
(<r2>)1/2 3.309