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

using model chemistry: TPSSh/6-311G*

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 TPSSh/6-311G*
 hartrees
Energy at 0K-83.388493
Energy at 298.15K-83.389368
HF Energy-83.388493
Nuclear repulsion energy13.137652
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 TPSSh/6-311G*
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 3932 3787 9.51      
2 Σ 986 950 111.59      
3 Π 352 339 163.71      
3 Π 352 339 163.71      

Unscaled Zero Point Vibrational Energy (zpe) 2811.4 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 2707.9 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 TPSSh/6-311G*
B
1.19994

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.314
Li2 0.000 0.000 -1.259
H3 0.000 0.000 1.268

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.57270.9547
Li21.57272.5274
H30.95472.5274

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 TPSSh/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.854      
2 Li 0.496      
3 H 0.358      


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 -3.636 3.636
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.199 0.000 0.000
y 0.000 2.199 0.000
z 0.000 0.000 2.734


<r2> (average value of r2) Å2
<r2> 11.051
(<r2>)1/2 3.324