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

using model chemistry: CCSD(T)/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 CCSD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-83.240901
Energy at 298.15K-83.241754
HF Energy-82.952981
Nuclear repulsion energy13.007033
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(T)/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 3999 3878        
2 Σ 928 900        
3 Π 345 335        
3 Π 345 335        

Unscaled Zero Point Vibrational Energy (zpe) 2808.3 cm-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 2723.8 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(T)/aug-cc-pVTZ
B
1.16377

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.321
Li2 0.000 0.000 -1.279
H3 0.000 0.000 1.272

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.60000.9515
Li21.60002.5515
H30.95152.5515

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