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

using model chemistry: CID/3-21G*

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 CID/3-21G*
 hartrees
Energy at 0K-82.581036
Energy at 298.15K-82.582162
HF Energy-82.452929
Nuclear repulsion energy13.240801
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 CID/3-21G*
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 3747 3486 0.57      
2 Σ 1160 1079 79.34      
3 Π 473 440 212.66      
3 Π 473 440 212.66      

Unscaled Zero Point Vibrational Energy (zpe) 2925.9 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 2722.6 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 CID/3-21G*
B
1.24452

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.303
Li2 0.000 0.000 -1.235
H3 0.000 0.000 1.276

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.53820.9728
Li21.53822.5110
H30.97282.5110

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