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

using model chemistry: PBE1PBE/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 PBE1PBE/cc-pVTZ
 hartrees
Energy at 0K-83.305274
Energy at 298.15K-83.306071
HF Energy-83.305274
Nuclear repulsion energy13.161741
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 PBE1PBE/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 4055 3897 35.47      
2 Σ 969 931 147.12      
3 Π 317 304 126.42      
3 Π 317 304 126.42      

Unscaled Zero Point Vibrational Energy (zpe) 2828.2 cm-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 2717.9 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 PBE1PBE/cc-pVTZ
B
1.19900

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/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 -1.260
H3 0.000 0.000 1.262

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.57460.9478
Li21.57462.5224
H30.94782.5224

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 PBE1PBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.465      
2 Li 0.294      
3 H 0.170      


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 -4.242 4.242
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.804 0.000 0.000
y 0.000 -9.804 0.000
z 0.000 0.000 1.385
Traceless
 xyz
x -5.594 0.000 0.000
y 0.000 -5.594 0.000
z 0.000 0.000 11.189
Polar
3z2-r222.378
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 2.485 0.000 0.000
y 0.000 2.485 0.000
z 0.000 0.000 2.442


<r2> (average value of r2) Å2
<r2> 10.942
(<r2>)1/2 3.308