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 data (experiment and calculated) in the CCCBDB for NH2COOH (Carbamic acid)

1907021335
Other names
Aminoformic acid; Formic acid, amino-; Imidocarbonic acid;
INChI
InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   842  
Energy 298.15K   533  
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   838  
HOMO-LUMO Energies HOMO energies   754  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  832  
Internal Coordinates bond lengths bond angles  830 
Products of moments of inertia moments of inertia  816 
Rotational Constants rotational constants  832 
Point Group  846 
Vibrations Vibrational Frequencies vibrations  818 
Vibrational Intensities  753 
Zero-point energies  818 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   10  
Electronic States Electronic states x 0  
Electrostatics Atom charges   514  
Dipole dipole  659 
Quadrupole quadrupole  562 
Polarizability polarizability  603 
Other results Spin   0  
Number of basis functions   56  
Conformations   2 x