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

using model chemistry: CCSD(T)/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 CCSD(T)/Def2TZVPP
 hartrees
Energy at 0K-83.230852
Energy at 298.15K-83.231692
HF Energy-82.953818
Nuclear repulsion energy13.085198
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(T)/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 4037 4037        
2 Σ 956 956        
3 Π 338 338        
3 Π 338 338        

Unscaled Zero Point Vibrational Energy (zpe) 2834.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2834.6 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 CCSD(T)/Def2TZVPP
B
1.17914

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.318
Li2 0.000 0.000 -1.271
H3 0.000 0.000 1.266

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.58910.9480
Li21.58912.5371
H30.94802.5371

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