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: B2PLYP/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-83.300615
Energy at 298.15K-83.301441
HF Energy-83.230214
Nuclear repulsion energy12.958743
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/6-31+G**
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 4033 3841 50.37      
2 Σ 930 885 174.38      
3 Π 335 319 179.78      
3 Π 335 319 179.78      

Unscaled Zero Point Vibrational Energy (zpe) 2816.5 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 2682.5 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 B2PLYP/6-31+G**
B
1.15408

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.322
Li2 0.000 0.000 -1.285
H3 0.000 0.000 1.277

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.60690.9545
Li21.60692.5614
H30.95452.5614

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/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.913      
2 Li 0.571      
3 H 0.342      


Electric dipole moments


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 2.085 0.000 0.000
y 0.000 2.085 0.000
z 0.000 0.000 2.654


<r2> (average value of r2) Å2
<r2> 11.134
(<r2>)1/2 3.337