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

using model chemistry: BLYP/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-83.400506
Energy at 298.15K-83.401377
HF Energy-83.400506
Nuclear repulsion energy13.003123
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/6-311+G(3df,2p)
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 3882 3861 35.80      
2 Σ 929 924 159.61      
3 Π 354 352 116.43      
3 Π 354 352 116.43      

Unscaled Zero Point Vibrational Energy (zpe) 2759.8 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 2744.6 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/6-311+G(3df,2p)
B
1.17051

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311+G(3df,2p)

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 -1.275
H3 0.000 0.000 1.278

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.59360.9596
Li21.59362.5532
H30.95962.5532

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/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.818      
2 Li 0.582      
3 H 0.236      


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 -4.369 4.369
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.255 0.000 0.000
y 0.000 -10.255 0.000
z 0.000 0.000 1.038
Traceless
 xyz
x -5.646 0.000 0.000
y 0.000 -5.646 0.000
z 0.000 0.000 11.293
Polar
3z2-r222.585
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 3.212 0.000 0.000
y 0.000 3.212 0.000
z 0.000 0.000 3.080


<r2> (average value of r2) Å2
<r2> 11.376
(<r2>)1/2 3.373