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

using model chemistry: MP2/aug-cc-pVQZ

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 MP2/aug-cc-pVQZ
 hartrees
Energy at 0K-83.255519
Energy at 298.15K-83.256348
HF Energy-82.958683
Nuclear repulsion energy13.012836
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 MP2/aug-cc-pVQZ
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 4017 3815 43.82      
2 Σ 926 879 178.03      
3 Π 335 318 120.40      
3 Π 335 318 120.40      

Unscaled Zero Point Vibrational Energy (zpe) 2806.5 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 2665.3 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 MP2/aug-cc-pVQZ
B
1.16344

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.321
Li2 0.000 0.000 -1.280
H3 0.000 0.000 1.271

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.60050.9502
Li21.60052.5507
H30.95022.5507

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