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

using model chemistry: B3PW91/6-31G

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 B3PW91/6-31G
 hartrees
Energy at 0K-83.318114
Energy at 298.15K-83.319153
HF Energy-83.318114
Nuclear repulsion energy13.065612
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 B3PW91/6-31G
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 3926 3760 13.71      
2 Σ 1028 985 90.11      
3 Π 432 414 242.20      
3 Π 432 414 242.22      

Unscaled Zero Point Vibrational Energy (zpe) 2909.2 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 2786.2 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 B3PW91/6-31G
B
1.18656

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.315
Li2 0.000 0.000 -1.266
H3 0.000 0.000 1.275

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.58160.9597
Li21.58162.5414
H30.95972.5414

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.918      
2 Li 0.568      
3 H 0.350      


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 -3.617 3.617
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.786 0.000 0.000
y 0.000 -9.786 0.000
z 0.000 0.000 0.887
Traceless
 xyz
x -5.336 0.000 0.000
y 0.000 -5.336 0.000
z 0.000 0.000 10.673
Polar
3z2-r221.345
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 1.690 0.000 0.000
y 0.000 1.690 0.000
z 0.000 0.000 2.756


<r2> (average value of r2) Å2
<r2> 11.122
(<r2>)1/2 3.335