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: BLYP/aug-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 BLYP/aug-cc-pVTZ
 hartrees
Energy at 0K-83.403631
Energy at 298.15K-83.404480
HF Energy-83.403631
Nuclear repulsion energy13.006196
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 BLYP/aug-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 3845 3832 30.90      
2 Σ 921 918 164.38      
3 Π 344 343 110.12      
3 Π 344 343 110.11      

Unscaled Zero Point Vibrational Energy (zpe) 2726.9 cm-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 2717.6 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 BLYP/aug-cc-pVTZ
B
1.17268

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.318
Li2 0.000 0.000 -1.274
H3 0.000 0.000 1.279

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.59170.9610
Li21.59172.5527
H30.96102.5527

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 BLYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.674      
2 Li 0.455      
3 H 0.219      


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 -4.406 4.406
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.245 0.000 0.000
y 0.000 -10.245 0.000
z 0.000 0.000 0.850
Traceless
 xyz
x -5.547 0.000 0.000
y 0.000 -5.547 0.000
z 0.000 0.000 11.094
Polar
3z2-r222.189
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 3.359 0.000 0.000
y 0.000 3.359 0.000
z 0.000 0.000 3.318


<r2> (average value of r2) Å2
<r2> 11.401
(<r2>)1/2 3.376