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

using model chemistry: B3PW91/3-21G*

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 B3PW91/3-21G*
 hartrees
Energy at 0K-82.871033
Energy at 298.15K-82.872054
HF Energy-82.871033
Nuclear repulsion energy13.217823
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 B3PW91/3-21G*
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 3743 3591 6.06      
2 Σ 1114 1069 54.50      
3 Π 416 399 203.98      
3 Π 416 399 204.06      

Unscaled Zero Point Vibrational Energy (zpe) 2844.6 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2729.1 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 B3PW91/3-21G*
B
1.24017

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.304
Li2 0.000 0.000 -1.237
H3 0.000 0.000 1.278

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.54090.9745
Li21.54092.5153
H30.97452.5153

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 B3PW91/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.708      
2 Li 0.377      
3 H 0.331      


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 -2.683 2.683
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.016 0.000 0.000
y 0.000 -10.016 0.000
z 0.000 0.000 -0.318
Traceless
 xyz
x -4.849 0.000 0.000
y 0.000 -4.849 0.000
z 0.000 0.000 9.697
Polar
3z2-r219.394
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 2.111 0.000 0.000
y 0.000 2.113 -0.000
z 0.000 -0.000 2.994


<r2> (average value of r2) Å2
<r2> 11.200
(<r2>)1/2 3.347