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

using model chemistry: QCISD(T)/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 QCISD(T)/cc-pVDZ
 hartrees
Energy at 0K-83.139324
Energy at 298.15K-83.140171
HF Energy-82.920256
Nuclear repulsion energy12.964207
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(T)/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 3985 3798        
2 Σ 998 951        
3 Π 337 321        
3 Π 337 321        

Unscaled Zero Point Vibrational Energy (zpe) 2828.9 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 2696.2 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(T)/cc-pVDZ
B
1.15985

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVDZ

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 -1.281
H3 0.000 0.000 1.279

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.60180.9584
Li21.60182.5602
H30.95842.5602

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