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

using model chemistry: LSDA/cc-pVDZ

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 LSDA/cc-pVDZ
 hartrees
Energy at 0K-82.923270
Energy at 298.15K-82.924069
HF Energy-82.923270
Nuclear repulsion energy13.064727
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 LSDA/cc-pVDZ
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 3881 3838 52.42      
2 Σ 1020 1009 78.01      
3 Π 314 311 116.64      
3 Π 314 311 116.64      

Unscaled Zero Point Vibrational Energy (zpe) 2764.6 cm-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 2734.2 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 LSDA/cc-pVDZ
B
1.19287

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.313
Li2 0.000 0.000 -1.262
H3 0.000 0.000 1.280

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.57590.9663
Li21.57592.5422
H30.96632.5422

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 LSDA/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.466      
2 Li 0.318      
3 H 0.148      


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 -3.703 3.703
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.193 0.000 0.000
y 0.000 -10.193 0.000
z 0.000 0.000 1.079
Traceless
 xyz
x -5.636 0.000 0.000
y 0.000 -5.636 0.000
z 0.000 0.000 11.273
Polar
3z2-r222.545
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 2.743 0.000 0.000
y 0.000 2.743 0.000
z 0.000 0.000 2.744


<r2> (average value of r2) Å2
<r2> 11.225
(<r2>)1/2 3.350