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

using model chemistry: MP3=FULL/aug-cc-pVDZ

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 MP3=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-83.171630
Energy at 298.15K-83.172630
HF Energy-82.933359
Nuclear repulsion energy13.086941
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 MP3=FULL/aug-cc-pVDZ
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 4097 4097 31.60      
2 Σ 1002 1002 189.21      
3 Π 409 409 123.59      
3 Π 409 409 123.59      

Unscaled Zero Point Vibrational Energy (zpe) 2958.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2958.5 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 MP3=FULL/aug-cc-pVDZ
B
1.18144

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.318
Li2 0.000 0.000 -1.269
H3 0.000 0.000 1.267

Atom - Atom Distances (Å)
  O1 Li2 H3
O11.58720.9494
Li21.58722.5365
H30.94942.5365

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