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: CCSD/TZVP

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 CCSD/TZVP
 hartrees
Energy at 0K-83.170468
Energy at 298.15K-83.171363
HF Energy-82.945649
Nuclear repulsion energy13.006656
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 CCSD/TZVP
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 4066 3880 25.63      
2 Σ 949 905 176.88      
3 Π 363 347 173.70      
3 Π 363 347 173.70      

Unscaled Zero Point Vibrational Energy (zpe) 2870.2 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 2739.3 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 CCSD/TZVP
B
1.16074

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.322
Li2 0.000 0.000 -1.281
H3 0.000 0.000 1.271

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.60270.9491
Li21.60272.5518
H30.94912.5518

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