return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for LiOH (lithium hydroxide)

using model chemistry: B2PLYP=FULL/6-31G*

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/6-31G*
 hartrees
Energy at 0K-83.278127
Energy at 298.15K-83.278798
HF Energy-83.210036
Nuclear repulsion energy13.045242
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/6-31G*
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 3944 3740 43.04      
2 Σ 1008 956 95.94      
3 Π 267 253 149.16      
3 Π 267 253 149.16      

Unscaled Zero Point Vibrational Energy (zpe) 2743.0 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 2601.5 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 B2PLYP=FULL/6-31G*
B
1.17965

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.317
Li2 0.000 0.000 -1.270
H3 0.000 0.000 1.275

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.58700.9580
Li21.58702.5450
H30.95802.5450

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