return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: LSDA/3-21G

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 LSDA/3-21G
 hartrees
Energy at 0K-82.455749
Energy at 298.15K-82.456801
HF Energy-82.455749
Nuclear repulsion energy13.247113
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 LSDA/3-21G
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 3647 3587 15.69      
2 Σ 1136 1117 35.38      
3 Π 429 422 202.25      
3 Π 429 422 202.25      

Unscaled Zero Point Vibrational Energy (zpe) 2820.7 cm-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 2774.5 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 LSDA/3-21G
B
1.25646

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.300
Li2 0.000 0.000 -1.228
H3 0.000 0.000 1.284

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.52810.9836
Li21.52812.5117
H30.98362.5117

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 LSDA/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.636      
2 Li 0.299      
3 H 0.337      


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 -2.189 2.189
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.434 0.000 0.000
y 0.000 -10.434 0.000
z 0.000 0.000 -0.894
Traceless
 xyz
x -4.770 0.000 0.000
y 0.000 -4.770 0.000
z 0.000 0.000 9.541
Polar
3z2-r219.081
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 2.634 0.000 0.000
y 0.000 2.634 0.000
z 0.000 0.000 3.148


<r2> (average value of r2) Å2
<r2> 11.423
(<r2>)1/2 3.380