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

using model chemistry: B2PLYP=FULLultrafine/6-311G**

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 B2PLYP=FULLultrafine/6-311G**
 hartrees
Energy at 0K-83.330658
Energy at 298.15K 
HF Energy-83.247158
Nuclear repulsion energy13.170865
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 B2PLYP=FULLultrafine/6-311G**
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 4026 4026 36.17      
2 Σ 999 999 113.49      
3 Π 380 380 148.60      
3 Π 380 380 148.60      

Unscaled Zero Point Vibrational Energy (zpe) 2892.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2892.9 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 B2PLYP=FULLultrafine/6-311G**
B
1.20415

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.313
Li2 0.000 0.000 -1.257
H3 0.000 0.000 1.264

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.57040.9505
Li21.57042.5209
H30.95052.5209

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