National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for AlO+ (aluminum monoxide cation)


An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   265  
Energy 298.15K   215  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x212x
Entropy at any temperature   212  
Integrated Heat Capacity integrated heat capacity  212 
Heat Capacity (Cp) Heat capacity  212 
Nuclear Repulsion Energy   259  
HOMO-LUMO Energies HOMO energies   249  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  258  
Internal Coordinates bond lengths bond angles  258 
Products of moments of inertia moments of inertia  239 
Rotational Constants rotational constants  247 
Point Group  261 
Vibrations Vibrational Frequencies vibrations  248 
Vibrational Intensities  236 
Zero-point energies  248 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   138  
Dipole dipole  152 
Quadrupole quadrupole  149 
Polarizability polarizability  153 
Other results Spin   0  
Number of basis functions   41  
Conformations   1  
2015 06 10 17:36