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

using model chemistry: PBEPBE/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-83.269823
Energy at 298.15K-83.270531
HF Energy-83.269823
Nuclear repulsion energy12.967617
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/cc-pVDZ
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 3843 3821 33.39      
2 Σ 988 982 76.62      
3 Π 279 278 99.87      
3 Π 279 278 99.87      

Unscaled Zero Point Vibrational Energy (zpe) 2694.6 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 2679.0 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 PBEPBE/cc-pVDZ
B
1.16879

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.318
Li2 0.000 0.000 -1.276
H3 0.000 0.000 1.285

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.59360.9669
Li21.59362.5606
H30.96692.5606

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/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.452      
2 Li 0.327      
3 H 0.125      


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 -3.785 3.785
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.302 0.000 0.000
y 0.000 -10.302 0.000
z 0.000 0.000 1.024
Traceless
 xyz
x -5.663 0.000 0.000
y 0.000 -5.663 0.000
z 0.000 0.000 11.326
Polar
3z2-r222.653
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 2.988 0.000 0.000
y 0.000 2.988 0.000
z 0.000 0.000 2.889


<r2> (average value of r2) Å2
<r2> 11.418
(<r2>)1/2 3.379