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

using model chemistry: QCISD/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 QCISD/3-21G*
 hartrees
Energy at 0K-82.592264
Energy at 298.15K-82.593377
HF Energy-82.452646
Nuclear repulsion energy13.165544
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 QCISD/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 3652 3510 6.42      
2 Σ 1131 1087 40.00      
3 Π 467 449 189.36      
3 Π 467 449 189.36      

Unscaled Zero Point Vibrational Energy (zpe) 2858.3 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 2747.1 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 QCISD/3-21G*
B
1.23096

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.305
Li2 0.000 0.000 -1.241
H3 0.000 0.000 1.284

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.54650.9789
Li21.54652.5254
H30.97892.5254

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