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

using model chemistry: B2PLYP/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 B2PLYP/6-311G*
 hartrees
Energy at 0K-83.311978
Energy at 298.15K-83.312933
HF Energy-83.240167
Nuclear repulsion energy13.171546
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 B2PLYP/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 3988 3988 19.59      
2 Σ 1001 1001 110.12      
3 Π 390 390 173.87      
3 Π 390 390 173.87      

Unscaled Zero Point Vibrational Energy (zpe) 2884.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2884.1 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 B2PLYP/6-311G*
B
1.20486

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.313
Li2 0.000 0.000 -1.257
H3 0.000 0.000 1.264

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.56980.9510
Li21.56982.5208
H30.95102.5208

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 B2PLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.848      
2 Li 0.488      
3 H 0.360      


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 -3.583 3.583
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.829 0.000 0.000
y 0.000 -9.829 0.000
z 0.000 0.000 0.904
Traceless
 xyz
x -5.366 0.000 0.000
y 0.000 -5.366 0.000
z 0.000 0.000 10.733
Polar
3z2-r221.466
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 2.069 0.000 0.000
y 0.000 2.069 0.000
z 0.000 0.000 2.775


<r2> (average value of r2) Å2
<r2> 11.024
(<r2>)1/2 3.320