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

using model chemistry: B1B95/TZVP

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 B1B95/TZVP
 hartrees
Energy at 0K-83.370513
Energy at 298.15K-83.371453
HF Energy-83.370513
Nuclear repulsion energy13.060474
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 B1B95/TZVP
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 4062 3887 34.66      
2 Σ 967 925 172.70      
3 Π 383 367 172.91      
3 Π 383 367 172.91      

Unscaled Zero Point Vibrational Energy (zpe) 2897.6 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 2772.7 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 B1B95/TZVP
B
1.17257

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.320
Li2 0.000 0.000 -1.275
H3 0.000 0.000 1.267

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.59410.9473
Li21.59412.5414
H30.94732.5414

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
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.938      
2 Li 0.687      
3 H 0.250      


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 -4.424 4.424
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.421 0.000 0.000
y 0.000 -9.421 0.000
z 0.000 0.000 1.529
Traceless
 xyz
x -5.475 0.000 0.000
y 0.000 -5.475 0.000
z 0.000 0.000 10.950
Polar
3z2-r221.899
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 1.327 0.000 0.000
y 0.000 1.327 0.000
z 0.000 0.000 2.431


<r2> (average value of r2) Å2
<r2> 10.900
(<r2>)1/2 3.301