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

using model chemistry: CCSD/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/cc-pVDZ
 hartrees
Energy at 0K-83.134714
Energy at 298.15K-83.135573
HF Energy-82.920346
Nuclear repulsion energy12.982983
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/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 4013 3801 32.73      
2 Σ 1003 950 106.54      
3 Π 342 324 124.42      
3 Π 342 324 124.42      

Unscaled Zero Point Vibrational Energy (zpe) 2849.7 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 2699.5 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/cc-pVDZ
B
1.16259

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.320
Li2 0.000 0.000 -1.280
H3 0.000 0.000 1.277

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.60000.9568
Li21.60002.5568
H30.95682.5568

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