******************************************************************************** VIRTUAL KINETIC LABORATORY Version 1.0 (Dec., 2001) Cite this work as: Shaowen Zhang, Thanh N. Truong, VKLab version 1.0, University of Utah, 2001 ******************************************************************************** DATE: Mon Jul 3 17:06:33 MDT 2006 TITLE : #p BHandHLYP/cc-pvdz opt freq NAME : C2H4F.com FORMULA : C2H4 COORDINATES (Angstrom) ATOM X Y Z C 0.6616 0.0000 -0.0000 C -0.6616 0.0000 -0.0000 H 1.2312 -0.9247 0.0000 H 1.2312 0.9247 0.0000 H -1.2312 -0.9247 0.0000 H -1.2312 0.9247 0.0000 MOMENT OF INERTIA (AMU): 12.3096 59.3401 71.6497 FREQUENCIES (cm**-1): 852 1013 1015 1095 1273 1413 1497 1766 3223 3242 3309 3335 RELATIVE ENERGIES (au): 0.0000000 SPIN MULTIPLICITY: 1 SYMMETRY NUMBER: 1 MOLECULE MASS (AMU): 28.0313 HEAT OF FORMATION (kJ/mol) 52.47 AT TEMPERATURE 298.15 (K) ********************** Thermodynamics properties *************************** T(K) Ln(Q) Cv(Cal/mol-K) Cp(Cal/mol-K) S(Cal/mol-K) E(Cal/mol) 300 -3.174E+01 7.941E+00 9.928E+00 5.505E+01 3.484E+04 400 -1.668E+01 1.017E+01 1.215E+01 5.821E+01 3.574E+04 500 -7.333E+00 1.235E+01 1.434E+01 6.116E+01 3.687E+04 600 -8.629E-01 1.427E+01 1.626E+01 6.395E+01 3.820E+04 700 3.953E+00 1.593E+01 1.792E+01 6.658E+01 3.972E+04 800 7.727E+00 1.738E+01 1.937E+01 6.907E+01 4.138E+04 900 1.080E+01 1.866E+01 2.064E+01 7.143E+01 4.319E+04 1000 1.337E+01 1.978E+01 2.177E+01 7.366E+01 4.511E+04 1100 1.557E+01 2.078E+01 2.277E+01 7.578E+01 4.714E+04 1200 1.750E+01 2.167E+01 2.365E+01 7.780E+01 4.926E+04 1300 1.920E+01 2.245E+01 2.443E+01 7.973E+01 5.147E+04 1400 2.073E+01 2.314E+01 2.512E+01 8.157E+01 5.375E+04 1500 2.211E+01 2.375E+01 2.573E+01 8.332E+01 5.609E+04 1600 2.338E+01 2.429E+01 2.627E+01 8.500E+01 5.850E+04 1700 2.454E+01 2.476E+01 2.675E+01 8.661E+01 6.095E+04 1800 2.562E+01 2.519E+01 2.717E+01 8.815E+01 6.345E+04 1900 2.663E+01 2.556E+01 2.755E+01 8.963E+01 6.598E+04 2000 2.757E+01 2.590E+01 2.789E+01 9.105E+01 6.856E+04 2100 2.846E+01 2.620E+01 2.819E+01 9.242E+01 7.116E+04 2200 2.929E+01 2.647E+01 2.846E+01 9.373E+01 7.380E+04 2300 3.008E+01 2.671E+01 2.870E+01 9.500E+01 7.646E+04 2400 3.083E+01 2.693E+01 2.892E+01 9.623E+01 7.914E+04 2500 3.155E+01 2.713E+01 2.911E+01 9.741E+01 8.184E+04 2600 3.223E+01 2.730E+01 2.929E+01 9.856E+01 8.456E+04 2700 3.289E+01 2.747E+01 2.945E+01 9.967E+01 8.730E+04 2800 3.351E+01 2.761E+01 2.960E+01 1.007E+02 9.006E+04 2900 3.412E+01 2.775E+01 2.973E+01 1.018E+02 9.282E+04 3000 3.469E+01 2.787E+01 2.986E+01 1.028E+02 9.561E+04 ***************** Fitted coeffients in CHEMKIN format ********************** Cp/R = a1 + a2*T + a3*(T**2) + a4*(T**3) + a5*(T**4) H0/R = a1*T + (a2/2)*(T**2) + (a3/3)*(T**3) + (a4/4)*(T**4) + (a5/5)*(T**5) + a6 S0/R = a1*ln(T) + a2*T + (a3/2)*(T**2) + (a4/3)*(T**3) + (a5/4)*(T**4) + a7 300 - 1500 K 1500 - 5000 K a1 1.09697055E-03 2.13786365E-04 a2 1.94651911E-02 1.79221054E-02 a3 -1.19411898E-05 -9.05816189E-06 a4 4.01608711E-09 2.23880754E-09 a5 -5.80371866E-13 -2.18194478E-13 a6 5.54299678E+03 5.58971538E+03 a7 2.23712756E+01 2.29904396E+01 Normal Termination