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

using model chemistry: QCISD(TQ)/6-31+G**

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(TQ)/6-31+G**
 hartrees
Energy at 0K-83.140634
Energy at 298.15K-83.141506
HF Energy-82.921875
Nuclear repulsion energy12.905036
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(TQ)/6-31+G**
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 4050 4050        
2 Σ 922 922        
3 Π 358 358        
3 Π 358 358        

Unscaled Zero Point Vibrational Energy (zpe) 2843.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2843.3 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 QCISD(TQ)/6-31+G**
B
1.14120

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.325
Li2 0.000 0.000 -1.292
H3 0.000 0.000 1.279

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.61680.9547
Li21.61682.5715
H30.95472.5715

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