Species Data Help


Help Index

  1. I Am Really Stuck
  2. Species Formulas, Names, & Types
  3. Thermodynamic Functions
  4. NASA Polynomial Fits
  5. Bond Distances & Angles
  6. Vibrational Frequencies
  7. Moments of Inertia
  8. Transport Data
  9. MP4/6-31G** Solution
  10. HF/6-31G* Frequency Solution
  11. References

Help Topics

  1. I AM REALLY STUCK

  2. SPECIES FORMULAS, NAMES, & TYPES

  3. Species Formulas: CH4, C2H4, CH3-CH3, CH3F, etc.  
    Species Names   : Methane, Ethylene, Ethane, Methyl Fluoride, etc.  
    Species Types   : Hydrocarbons, C1 Hydrocarbons, Fluoromethanes, etc.
    Boolean Input   : CH3F & CF4,  C1 Hydrocarbons & C1 Fluorocarbons, etc.

  4. THERMODYNAMIC FUNCTIONS

  5. SPECIES     DHfo   So   Cp300  500   800  1000  1200  1500  Reference(s)     
    CH3F      -55.60  53.3   8.97 12.24 16.49 18.48 19.92 21.53 78KOL & 71STU/PRO
    
    DHfo  = Enthalpy of Formation     = kcal/mol  (or kJ/mol)
    So    = Entropy at Standard State = cal/mol/K (or J/mol/K)
    Cp(T) = Heat Capacity at T(K)     = cal/mol/K (or J/mol/K)
    
    

  6. NASA POLYNOMIAL FITS

  7. SPECIES         NASA Fit Polynomial Coefficients 
    CH3F     78KOL 71STUPRO C   1H   3F   1    0G   300.00   3000.00  1100.00      1
     0.26440009E+01 0.99725077E-02-0.39849725E-05 0.72514762E-09-0.48843996E-13    2
    -0.29427146E+05 0.84230576E+01 0.25962366E+01 0.36531694E-02 0.13103231E-04    3
    -0.14532989E-07 0.44801427E-11-0.29006808E+05 0.10482267E+02                   4
    
    

  8. BOND DISTANCES & ANGLES

  9. SPECIES/Bond  Distance     Angles      Reference 
    CH3F                                   96ZAC/WES
    C1-F1          1.3650      0.0    0.0
    C1-H1          1.0820    109.1    0.0
    C1-H2          1.0820    109.1  120.0
    C1-H3          1.0820    109.1 -120.0
    
    
    
    
  10. MOMENTS OF INERTIA

  11. SPECIES      Moments of Inertia  Reference
    CH3F         5.25  31.84  31.84  96ZAC/WES

  12. VIBRATIONAL FREQUENCIES

  13. SPECIES      Vibrational Frequencies
    CH3F         1059 1171 1171 1475 1476 1476 2887 2959 2959 2959 96ZAC/WES

  14. TRANSPORT DATA

  15. SPECIES      Transport Data                     
    CH3F         2 262.0  4.123  1.800  0.000    0.0

  16. MP4/6-31G** SOLUTION

  17. 1\1\GINC-GRANTA.NIST.GOV\SP\RMP4SDTQ-FC\6-31G(D,P)\C1H3F1\PRW\11-Oct-1
    993\0\\#P MP4/6-31G** GEOM=CHECK GUESS=READ NAME=PRW\\CH3F HF/6-31g* s
    tructure, forced symmetry\\0,1\C\F,1,1.3645\H,1,1.0818,2,109.0818\H,1,
    1.0818,2,109.0818,3,120.,0\H,1,1.0818,2,109.0818,3,-120.,0\\Version=Cr
    ayYMP-Unicos-G92RevE.2\HF=-139.0397321\MP2=-139.3595057\MP3=-139.37305
    1\MP4D=-139.3793839\MP4DQ=-139.3762345\MP4SDQ=-139.3791162\MP4SDTQ=-13
    9.3858146\RMSD=2.333e-09\PG=C03V [C3(C1F1),3SGV(H1)]\\@
    96ZAC/WES

  18. HF/6-31G* FREQUENCY SOLUTION

  19. 1\1\GINC-GRANTA.NIST.GOV\FREQ\RHF\6-31G(D)\C1H3F1\PRW\11-Oct-1993\1\\#
    P HF/6-31G* FREQ GEOM=CHECK GUESS=READ NAME=PRW\\CH3F HF/6-31g* struct
    ure, forced symmetry\\0,1\C\F,1,CF\H,1,CH,2,FCH\H,1,CH,2,FCH,3,HCFH,0\
    H,1,CH,2,FCH,3,-HCFH,0\\CH=1.0818\CF=1.3645\FCH=109.0818\HCFH=120.\\Ve
    rsion=CrayYMP-Unicos-G92RevE.2\HF=-139.0346152\RMSD=1.502e-12\RMSF=3.3
    16e-05\Dipole=0.,0.,-0.7827168\DipoleDeriv=0.5239109,0.,0.,0.,0.523910
    9,0.,0.,0.,1.1089579,-0.3189395,0.,0.,0.,-0.3189395,0.,0.,0.,-1.012777
    8,-0.1716794,0.,0.0710209,0.,0.0350318,0.,0.033578,0.,-0.0320601,-0.01
    6646,-0.0895085,-0.0355105,-0.0895085,-0.1200016,-0.0615059,-0.016789,
    -0.0290794,-0.0320601,-0.016646,0.0895085,-0.0355105,0.0895085,-0.1200
    016,0.0615059,-0.016789,0.0290794,-0.0320601\Polar=12.3418516,0.,12.34
    18516,0.,0.,11.5666445\PolarDeriv=-3.8394885,0.,3.8394885,2.8148705,0.
    ,0.,0.,3.8394885,0.,0.,2.8148705,0.,3.3215605,0.,3.3215605,0.,0.,-2.05
    ....etc
    96ZAC/WES

  20. REFERENCES

  21. 71STU/PRO
    Stull, D.R.; Prophet, H.;
    JANAF Thermochemical Tables
    Nat. Stand. Ref. Data Ser. 37, (1971)

    76BEN
    Benson, S.W.;
    Thermochemical Kinetics (Wiley: New York, NY 1976)

    78KOL
    Kolesov, V.P.;
    Thermochemistry of halogenomethanes
    Russ. Chem. Rev. 47, 1145-1168 (1978)

    90KEE/RUP
    Kee, R.J.; Rupley, F.M.; Miller, J.A.;
    The Chemkin Thermodynamic Data Base
    Sandia Rept. SAND87-8215B, (1990)

    96ZAC/WES
    Zachariah, M.R.; Westmoreland, P.R.; Melius, C.F.; Tsang, W.; Burgess, D.R. Jr.;
    Thermochemical and chemical kinetic data for fluorinated hydrocarbons etc
    J. Phys. Chem. 99, 99-999 (1995)



Last updated on January 18, 1996 by Donald Burgess at don@batman.nist.gov or 301-975-2614 
Reacting Flows Group
 
Process Measurements Division


Chemical Science and Technology Laboratory

National Institute of Standards and Technology