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

using model chemistry: CCSD/aug-cc-pVDZ

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 CCSD/aug-cc-pVDZ
 hartrees
Energy at 0K-83.165050
Energy at 298.15K-83.165822
HF Energy-82.933106
Nuclear repulsion energy12.930444
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 CCSD/aug-cc-pVDZ
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 4030 3883 29.44      
2 Σ 920 886 186.38      
3 Π 310 299 111.40      
3 Π 310 299 111.40      

Unscaled Zero Point Vibrational Energy (zpe) 2785.0 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 2683.0 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 CCSD/aug-cc-pVDZ
B
1.14563

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.324
Li2 0.000 0.000 -1.290
H3 0.000 0.000 1.277

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.61360.9532
Li21.61362.5668
H30.95322.5668

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