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

using model chemistry: PBEPBE/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-83.285727
Energy at 298.15K-83.286465
HF Energy-83.285727
Nuclear repulsion energy12.933542
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/aug-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 3892 3869 34.02      
2 Σ 919 913 169.24      
3 Π 297 295 85.67      
3 Π 297 295 85.67      

Unscaled Zero Point Vibrational Energy (zpe) 2701.8 cm-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 2685.3 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/aug-cc-pVDZ
B
1.15503

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.321
Li2 0.000 0.000 -1.284
H3 0.000 0.000 1.283

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.60490.9618
Li21.60492.5667
H30.96182.5667

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/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.385      
2 Li 0.382      
3 H 0.003      


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 -4.455 4.455
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.297 0.000 0.000
y 0.000 -10.297 0.000
z 0.000 0.000 1.183
Traceless
 xyz
x -5.740 0.000 0.000
y 0.000 -5.740 0.000
z 0.000 0.000 11.480
Polar
3z2-r222.960
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 3.194 0.000 0.000
y 0.000 3.194 0.000
z 0.000 0.000 3.225


<r2> (average value of r2) Å2
<r2> 11.457
(<r2>)1/2 3.385