return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > All data for one species

All data (experiment and calculated) in the CCCBDB for C2H4N4 (1H-Tetrazole, 1-methyl-)

1907021335
Other names
1-Methyl-1H-tetrazole; 1-Methyltetrazole; 1H-Tetrazole, 1-methyl-; N-Methyltetrazole;
INChI
InChI=1S/C2H4N4/c1-6-2-3-4-5-6/h2H,1H3

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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   196  
Energy 298.15K   148  
Atomization Enthalpy 298.15K x121x
Atomization Enthalpy 0K  126 
Entropy (298.15K) entropy  114 
Entropy at any temperature   114  
Integrated Heat Capacity integrated heat capacity  114 
Heat Capacity (Cp) Heat capacity  114 
Nuclear Repulsion Energy   180  
HOMO-LUMO Energies HOMO energies   175  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  123  
Internal Coordinates bond lengths bond angles  122 
Products of moments of inertia moments of inertia  170 
Rotational Constants rotational constants  175 
Point Group  182 
Vibrations Vibrational Frequencies vibrations  171 
Vibrational Intensities  175 
Zero-point energies  171 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   168  
Dipole dipole  169 
Quadrupole quadrupole  161 
Polarizability polarizability  129 
Other results Spin   0  
Number of basis functions   5  
Conformations   1