Not all properties are included for every substance. All extensive properties are given on a mass basis. 22 for propane, taken from the NIST webbook 17 for decreases as the pressure increases and the excess volume decane, and obtained from 9 for eicosane. To determine the least squares best scaling factor. The properties tabulated are pressure (P), density (), enthalpy (H), entropy (S), isochoric heat capacity (Cv), isobaric heat capacity (Cp), speed of sound (u), viscosity (), thermal conductivity (), and dielectric constant (D). See section III.C.1 List or set vibrational scaling factorsĬalculate a vibrational scaling factor for a given set of molecules These data were generated through dynamic data analysis, as implemented in the NIST ThermoData Engine software package 1, 2, 3, 4, 5, 6. Scaled (by 1) Zero Point Vibrational Energy (zpe) 20990.3 cm -1 This web application provides access to a collection of critically evaluated thermodynamic property data for pure compounds with a primary focus on organics. Unscaled Zero Point Vibrational Energy (zpe) 20990.3 cm -1 Nitrogen X X Carbon dioxide X X Dodecane X X Methane X X Propane X X Ethane. Vibrational Frequencies calculated at CCSD=FULL/cc-pVDZ The NIST Chemistry WebBook 6, an internet resource, is also quite useful. The NIST Chemistry WebBook contains a great deal of information regarding the properties of a broad range of chemicals and is helpful for those who deal. You are here: Calculated > Energy > Optimized > EnergyĪll results from a given calculation for CH 3CHClCH 3 (Propane, 2-chloro-) using model chemistry: CCSD=FULL/cc-pVDZ
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