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All data (experiment and calculated) in the CCCBDB for C6H12 (cis-1,2-dimethylcyclobutane)

1907021335
Other names
(1R,2S)-1,2-dimethylcyclobutane;
INChI
InChI=1S/C6H12/c1-5-3-4-6(5)2/h5-6H,3-4H2,1-2H3/t5-,6+

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   83  
Energy 298.15K   28  
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   79  
HOMO-LUMO Energies HOMO energies   84  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  85  
Internal Coordinates bond lengths bond angles  83 
Products of moments of inertia moments of inertia  80 
Rotational Constants rotational constants  84 
Point Group  87 
Vibrations Vibrational Frequencies vibrations  80 
Vibrational Intensities  80 
Zero-point energies  80 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   69  
Dipole dipole  73 
Quadrupole quadrupole  68 
Polarizability polarizability  74 
Other results Spin   0  
Number of basis functions   0  
Conformations   2 x