C6H6     [ TRIMETHYLENECYCLOPROPANE ] Computational Method: MP4 Upload Date: Jun 30,2002

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TRIMETHYLENECYCL  110203H   6C   6    0    0G   300.000  4000.000 1000.00    0 1
 0.93372179E+01 0.25909455E-01-0.11603813E-04 0.24371389E-08-0.19594421E-12    2
 0.48153589E+05-0.25265138E+02-0.27637671E+01 0.70391712E-01-0.79295656E-04    3
 0.52777996E-07-0.15226229E-10 0.50998236E+05 0.34666456E+02                   4

Hf°(298) ± Error_Estimate = 104.7 ± 4.79 kcal/mol S°(298) = 73.16 cal/mol-K G° at the following temperatures (kcal/mol): 300K 600K 1000K 1500K 2000K 2500K 113.3 122.4 135.8 153.3 170.5 186.6

Comments: Version: Cray-Y-MP/864-UniCOS-G90RevG Reference: Melius, C. F.; unpublished data.

Calculate [ H°(T) - H°(298) ], S°, and Cp at temperatures within the range ( 300 - 4000K ). The calculation uses the polynomial fit given for this molecule. Use a space to separate multiple entries, up to a maximum of 5 valid temperatures.           K

Further information: Additional data available (check all appropriate boxes, then click 'Get Data' button):   Frequencies, Moments of Inertia Atomic Coordinates Symmetry information Charge and multiplicity Calculated electronic energies at various levels of theory Thermodynamic data as a function of temperature All of the above View this molecule ( Download Molekel ) Description of BAC Model Explanation of CHEMKIN format Return to Gas-Phase Data Page

Content Comments to Mark Allendorf Site Comments to Michelle Medlin	Site Maintained at Sandia National Laboratories for the US Department of Energy (DOE)