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

using model chemistry: MP3/6-31G*

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 MP3/6-31G*
 hartrees
Energy at 0K-83.102555
Energy at 298.15K-83.103287
HF Energy-82.902935
Nuclear repulsion energy13.014599
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 MP3/6-31G*
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 4007 3761 28.03      
2 Σ 1012 950 128.99      
3 Π 291 273 168.41      
3 Π 291 273 168.41      

Unscaled Zero Point Vibrational Energy (zpe) 2800.7 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 2628.7 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 MP3/6-31G*
B
1.17004

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.319
Li2 0.000 0.000 -1.276
H3 0.000 0.000 1.275

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.59450.9562
Li21.59452.5507
H30.95622.5507

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