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

using model chemistry: wB97X-D/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 wB97X-D/cc-pVDZ
 hartrees
Energy at 0K-83.360214
Energy at 298.15K-83.360993
HF Energy-83.360214
Nuclear repulsion energy12.951369
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 wB97X-D/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 4098 3904 46.88      
2 Σ 910 866 183.55      
3 Π 316 301 189.33      
3 Π 316 301 189.33      

Unscaled Zero Point Vibrational Energy (zpe) 2819.4 cm-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 2685.8 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 wB97X-D/cc-pVDZ
B
1.14847

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVDZ

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 -1.285
H3 0.000 0.000 1.273

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.60700.9508
Li21.60702.5578
H30.95082.5578

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 wB97X-D/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.899      
2 Li 0.554      
3 H 0.345      


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 -4.650 4.650
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.023 0.000 0.000
y 0.000 -10.023 0.000
z 0.000 0.000 1.938
Traceless
 xyz
x -5.980 0.000 0.000
y 0.000 -5.980 0.000
z 0.000 0.000 11.961
Polar
3z2-r223.922
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 1.986 0.000 0.000
y 0.000 1.986 0.000
z 0.000 0.000 2.462


<r2> (average value of r2) Å2
<r2> 11.210
(<r2>)1/2 3.348