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 CH6N3+ (guanidinium)


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   607  
Energy 298.15K   8  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   603  
HOMO-LUMO Energies HOMO energies   603  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  603  
Internal Coordinates bond lengths bond angles  603 
Products of moments of inertia moments of inertia  579 
Rotational Constants rotational constants  591 
Point Group  607 
Vibrations Vibrational Frequencies vibrations  14088 
Vibrational Intensities  564 
Zero-point energies  587 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   373  
Dipole dipole  456 
Quadrupole quadrupole  453 
Polarizability polarizability  393 
Other results Spin   0  
Number of basis functions   54  
Conformations   2 x
2015 06 10 17:36