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: B3LYPultrafine/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 B3LYPultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-83.423881
Energy at 298.15K-83.424769
HF Energy-83.423881
Nuclear repulsion energy13.109254
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 B3LYPultrafine/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 3984 3855 36.24      
2 Σ 947 916 174.56      
3 Π 359 347 128.18      
4 Π 359 347 128.18      

Unscaled Zero Point Vibrational Energy (zpe) 2824.6 cm-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 2732.8 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 B3LYPultrafine/aug-cc-pVTZ
B
1.18940

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.317
Li2 0.000 0.000 -1.267
H3 0.000 0.000 1.268

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.58380.9512
Li21.58382.5350
H30.95122.5350

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 B3LYPultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.705      
2 Li 0.485      
3 H 0.220      


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 -4.456 4.456
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.944 0.000 0.000
y 0.000 -9.944 0.000
z 0.000 0.000 1.053
Traceless
 xyz
x -5.498 0.000 0.000
y 0.000 -5.498 0.000
z 0.000 0.000 10.997
Polar
3z2-r221.994
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 2.841 0.000 0.000
y 0.000 2.841 0.000
z 0.000 0.000 2.883


<r2> (average value of r2) Å2
<r2> 11.127
(<r2>)1/2 3.336