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

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-83.363284
Energy at 298.15K-83.364173
HF Energy-83.263469
Nuclear repulsion energy13.113623
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=FULL/aug-cc-pVTZ
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 3998 3835 37.20      
2 Σ 947 909 173.77      
3 Π 360 345 125.06      
3 Π 360 345 125.06      

Unscaled Zero Point Vibrational Energy (zpe) 2832.0 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2717.0 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=FULL/aug-cc-pVTZ
B
1.18947

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/aug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.316
Li2 0.000 0.000 -1.265
H3 0.000 0.000 1.267

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.58110.9505
Li21.58112.5316
H30.95052.5316

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