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

using model chemistry: MP3=FULL/Def2TZVPP

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=FULL/Def2TZVPP
 hartrees
Energy at 0K-83.273635
Energy at 298.15K-83.274533
HF Energy-82.954084
Nuclear repulsion energy13.184330
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=FULL/Def2TZVPP
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 4132 4132 30.03      
2 Σ 973 973 166.66      
3 Π 363 363 156.54      
3 Π 363 363 156.54      

Unscaled Zero Point Vibrational Energy (zpe) 2915.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2915.5 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=FULL/Def2TZVPP
B
1.19849

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.316
Li2 0.000 0.000 -1.260
H3 0.000 0.000 1.257

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.57600.9418
Li21.57602.5178
H30.94182.5178

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