******************************************************************************** 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: Tue Jul 18 21:27:22 MDT 2006 -------------------------------------------------------------------------------- Reactant: OH_BHHLYP_CCPVDZ.COM FORMULA: HO 2 Coordinates (Angstrom) Atom X Y Z O 0.0000 0.0000 0.1077 H 0.0000 0.0000 -0.8618 Moment of Inertia (AMU): 0.0000 3.1828 3.1828 Frequencies (cm**-1): 3821 Zero-Point Energy (au): 0.0087057 Energies (au): -75.7035441 Spin Multiplicity: 2 Partition Functions: T(K) Ln(Qtotal) Ln(Qtr) Ln(Qrot) Ln(Qvib) Qele 300.00 53.4178 59.4879 2.4001 -9.1634 2.00 400.00 56.4278 59.9194 2.6878 -6.8725 2.00 500.00 58.3602 60.2541 2.9109 -5.4980 2.00 600.00 59.7324 60.5276 3.0932 -4.5816 2.00 700.00 60.7726 60.7589 3.2474 -3.9268 2.00 800.00 61.5980 60.9592 3.3809 -3.4352 2.00 900.00 62.2754 61.1358 3.4987 -3.0522 2.00 1000.00 62.8462 61.2939 3.6041 -2.7449 2.00 1100.00 63.3370 61.4368 3.6994 -2.4923 2.00 1200.00 63.7663 61.5674 3.7864 -2.2806 2.00 1300.00 64.1470 61.6874 3.8664 -2.1000 2.00 1400.00 64.4886 61.7986 3.9405 -1.9437 2.00 1500.00 64.7980 61.9021 4.0095 -1.8067 2.00 1600.00 65.0807 61.9989 4.0741 -1.6854 2.00 1700.00 65.3408 62.0898 4.1347 -1.5769 2.00 1800.00 65.5816 62.1755 4.1918 -1.4789 2.00 1900.00 65.8058 62.2566 4.2459 -1.3899 2.00 2000.00 66.0156 62.3336 4.2972 -1.3084 2.00 2100.00 66.2126 62.4068 4.3460 -1.2333 2.00 2200.00 66.3984 62.4766 4.3925 -1.1638 2.00 2300.00 66.5742 62.5432 4.4370 -1.0992 2.00 2400.00 66.7410 62.6071 4.4795 -1.0387 2.00 2500.00 66.8997 62.6683 4.5203 -0.9821 2.00 2600.00 67.0511 62.7271 4.5596 -0.9287 2.00 2700.00 67.1959 62.7837 4.5973 -0.8783 2.00 2800.00 67.3346 62.8383 4.6337 -0.8306 2.00 2900.00 67.4676 62.8909 4.6688 -0.7852 2.00 3000.00 67.5956 62.9418 4.7027 -0.7420 2.00 -------------------------------------------------------------------------------- Reactant: C2H6_BHHLYP_CCPVDZ.COM FORMULA: C2H6 Coordinates (Angstrom) Atom X Y Z C -0.7594 0.0000 0.0000 C 0.7594 0.0000 0.0000 H -1.1593 -1.0014 -0.1876 H -1.1593 0.3382 0.9610 H -1.1593 0.6632 -0.7734 H 1.1593 1.0014 0.1876 H 1.1593 -0.6632 0.7734 H 1.1593 -0.3382 -0.9610 Moment of Inertia (AMU): 22.4128 89.6493 89.6495 Frequencies (cm**-1): 326 846 846 1050 1252 1252 1437 1468 1527 1527 1530 1530 3117 3122 3178 3179 3203 3203 Zero-Point Energy (au): 0.0765526 Energies (au): -79.7698499 Spin Multiplicity: 1 Partition Functions: T(K) Ln(Qtotal) Ln(Qtr) Ln(Qrot) Ln(Qvib) Qele 300.00 -11.4641 60.3420 8.4866 -80.2927 1.00 400.00 9.7979 60.7735 8.9181 -59.8937 1.00 500.00 22.8789 61.1082 9.2528 -47.4821 1.00 600.00 31.8659 61.3817 9.5263 -39.0421 1.00 700.00 38.5087 61.6129 9.7575 -32.8617 1.00 800.00 43.6807 61.8132 9.9578 -28.0903 1.00 900.00 47.8664 61.9899 10.1345 -24.2580 1.00 1000.00 51.3562 62.1479 10.2925 -21.0843 1.00 1100.00 54.3349 62.2909 10.4355 -18.3915 1.00 1200.00 56.9258 62.4214 10.5660 -16.0617 1.00 1300.00 59.2142 62.5415 10.6861 -14.0134 1.00 1400.00 61.2614 62.6527 10.7972 -12.1885 1.00 1500.00 63.1124 62.7561 10.9007 -10.5445 1.00 1600.00 64.8011 62.8530 10.9975 -9.0494 1.00 1700.00 66.3535 62.9439 11.0885 -7.6789 1.00 1800.00 67.7900 63.0296 11.1742 -6.4139 1.00 1900.00 69.1269 63.1107 11.2553 -5.2391 1.00 2000.00 70.3773 63.1877 11.3323 -4.1426 1.00 2100.00 71.5518 63.2609 11.4054 -3.1144 1.00 2200.00 72.6594 63.3306 11.4752 -2.1464 1.00 2300.00 73.7075 63.3973 11.5419 -1.2318 1.00 2400.00 74.7021 63.4612 11.6057 -0.3648 1.00 2500.00 75.6488 63.5224 11.6670 0.4594 1.00 2600.00 76.5519 63.5812 11.7258 1.2449 1.00 2700.00 77.4155 63.6378 11.7824 1.9953 1.00 2800.00 78.2430 63.6924 11.8370 2.7136 1.00 2900.00 79.0373 63.7450 11.8896 3.4027 1.00 3000.00 79.8011 63.7959 11.9405 4.0648 1.00 -------------------------------------------------------------------------------- Transition State: TS_C2H6-OH_BHHLYP_CCPVDZ.COM FORMULA: C2H7O 2 Coordinates (Angstrom) Atom X Y Z C 0.0000 0.0000 0.0000 C 0.0000 0.0000 1.5050 H 1.0252 0.0000 -0.3901 H -0.5054 -0.8837 -0.3993 H -0.5061 0.8837 -0.3975 H -1.1786 0.0219 1.8861 H 0.4362 -0.8931 1.9577 H 0.4140 0.9024 1.9602 O -2.3911 -0.1765 2.1877 H -2.3378 -1.1299 2.3229 Moment of Inertia (AMU): 70.6607 349.8979 391.4798 Frequencies (cm**-1): 56 126 185 420 651 826 858 959 1059 1167 1261 1299 1441 1481 1501 1513 1520 3111 3159 3183 3204 3238 3881 Imaginary Frequency (cm**-1): -1691i Zero-Point Energy (au): 0.0822655 Energies (au): -155.4624879 Spin Multiplicity: 2 Partition Functions: T(K) Ln(Qtotal) Ln(Qtr) Ln(Qrot) Ln(Qvib) Qele 300.00 -11.3986 61.0147 10.4786 -83.5850 2.00 400.00 12.0873 61.4462 10.9101 -60.9621 2.00 500.00 26.7061 61.7809 11.2448 -47.0127 2.00 600.00 36.8645 62.0544 11.5183 -37.4014 2.00 700.00 44.4527 62.2856 11.7495 -30.2756 2.00 800.00 50.4172 62.4859 11.9498 -24.7117 2.00 900.00 55.2849 62.6626 12.1265 -20.1974 2.00 1000.00 59.3730 62.8206 12.2845 -16.4253 2.00 1100.00 62.8846 62.9636 12.4275 -13.1997 2.00 1200.00 65.9557 63.0941 12.5580 -10.3896 2.00 1300.00 68.6811 63.2142 12.6781 -7.9043 2.00 1400.00 71.1292 63.3253 12.7893 -5.6785 2.00 1500.00 73.3505 63.4288 12.8927 -3.6642 2.00 1600.00 75.3832 63.5256 12.9896 -1.8251 2.00 1700.00 77.2569 63.6166 13.0805 -0.1333 2.00 1800.00 78.9947 63.7023 13.1662 1.4331 2.00 1900.00 80.6154 63.7834 13.2473 2.8915 2.00 2000.00 82.1339 63.8603 13.3243 4.2561 2.00 2100.00 83.5625 63.9335 13.3975 5.5384 2.00 2200.00 84.9116 64.0033 13.4672 6.7480 2.00 2300.00 86.1898 64.0700 13.5339 7.8928 2.00 2400.00 87.4042 64.1338 13.5978 8.9795 2.00 2500.00 88.5612 64.1950 13.6590 10.0140 2.00 2600.00 89.6660 64.2539 13.7178 11.0012 2.00 2700.00 90.7233 64.3105 13.7744 11.9453 2.00 2800.00 91.7371 64.3650 13.8290 12.8500 2.00 2900.00 92.7110 64.4177 13.8816 13.7185 2.00 3000.00 93.6479 64.4685 13.9325 14.5538 2.00 -------------------------------------------------------------------------------- Product: C2H5_BHHLYP_CCPVDZ.COM FORMULA: C2H5 2 Coordinates (Angstrom) Atom X Y Z C 0.0122 -0.6917 0.0000 H -1.0115 -1.1000 0.0000 H 0.5098 -1.0984 0.8863 H 0.5098 -1.0984 -0.8863 C 0.0122 0.7922 0.0000 H -0.0773 1.3472 0.9279 H -0.0773 1.3472 -0.9279 Moment of Inertia (AMU): 17.4504 79.0627 85.3168 Frequencies (cm**-1): 133 467 826 1004 1104 1223 1431 1493 1507 1511 3055 3143 3190 3231 3339 Zero-Point Energy (au): 0.0607468 Energies (au): -79.1050275 Spin Multiplicity: 2 Partition Functions: T(K) Ln(Qtotal) Ln(Qtr) Ln(Qrot) Ln(Qvib) Qele 300.00 6.2154 60.2908 8.2738 -63.0424 2.00 400.00 23.4642 60.7223 8.7054 -46.6566 2.00 500.00 34.1523 61.0571 9.0401 -36.6379 2.00 600.00 41.5427 61.3305 9.3136 -29.7945 2.00 700.00 47.0360 61.5618 9.5448 -24.7637 2.00 800.00 51.3334 61.7621 9.7451 -20.8669 2.00 900.00 54.8253 61.9387 9.9218 -17.7283 2.00 1000.00 57.7466 62.0968 10.0798 -15.1231 2.00 1100.00 60.2472 62.2397 10.2228 -12.9084 2.00 1200.00 62.4275 62.3703 10.3533 -10.9892 2.00 1300.00 64.3573 62.4903 10.4733 -9.2996 2.00 1400.00 66.0867 62.6015 10.5845 -7.7925 2.00 1500.00 67.6527 62.7050 10.6880 -6.4335 2.00 1600.00 69.0832 62.8018 10.7848 -5.1965 2.00 1700.00 70.3998 62.8927 10.8757 -4.0618 2.00 1800.00 71.6193 62.9785 10.9615 -3.0138 2.00 1900.00 72.7552 63.0596 11.0426 -2.0401 2.00 2000.00 73.8184 63.1365 11.1195 -1.1308 2.00 2100.00 74.8178 63.2097 11.1927 -0.2777 2.00 2200.00 75.7608 63.2795 11.2625 0.5257 2.00 2300.00 76.6535 63.3461 11.3292 1.2850 2.00 2400.00 77.5011 63.4100 11.3930 2.0050 2.00 2500.00 78.3082 63.4712 11.4542 2.6896 2.00 2600.00 79.0785 63.5300 11.5131 3.3422 2.00 2700.00 79.8153 63.5867 11.5697 3.9658 2.00 2800.00 80.5215 63.6412 11.6242 4.5629 2.00 2900.00 81.1995 63.6938 11.6769 5.1357 2.00 3000.00 81.8517 63.7447 11.7277 5.6862 2.00 -------------------------------------------------------------------------------- Product: H2O_BHHLYP_CCPVDZ.COM FORMULA: H2O Coordinates (Angstrom) Atom X Y Z O 0.0000 0.0000 0.1181 H 0.0000 0.7520 -0.4725 H 0.0000 -0.7520 -0.4725 Moment of Inertia (AMU): 2.2298 4.0700 6.2998 Frequencies (cm**-1): 1704 3937 4037 Zero-Point Energy (au): 0.0220496 Energies (au): -76.3814421 Spin Multiplicity: 1 Partition Functions: T(K) Ln(Qtotal) Ln(Qtr) Ln(Qrot) Ln(Qvib) Qele 300.00 40.8246 59.5743 4.4589 -23.2086 1.00 400.00 47.4917 60.0058 4.8904 -17.4045 1.00 500.00 51.6478 60.3405 5.2251 -13.9179 1.00 600.00 54.5253 60.6140 5.4986 -11.5874 1.00 700.00 56.6595 60.8452 5.7298 -9.9155 1.00 800.00 58.3217 61.0455 5.9301 -8.6540 1.00 900.00 59.6640 61.2222 6.1068 -7.6650 1.00 1000.00 60.7790 61.3802 6.2649 -6.8661 1.00 1100.00 61.7261 61.5232 6.4078 -6.2049 1.00 1200.00 62.5455 61.6537 6.5383 -5.6466 1.00 1300.00 63.2652 61.7738 6.6584 -5.1670 1.00 1400.00 63.9053 61.8850 6.7696 -4.7492 1.00 1500.00 64.4808 61.9884 6.8731 -4.3807 1.00 1600.00 65.0031 62.0853 6.9699 -4.0520 1.00 1700.00 65.4807 62.1762 7.0608 -3.7563 1.00 1800.00 65.9206 62.2619 7.1465 -3.4879 1.00 1900.00 66.3281 62.3430 7.2276 -3.2426 1.00 2000.00 66.7076 62.4200 7.3046 -3.0169 1.00 2100.00 67.0627 62.4932 7.3778 -2.8082 1.00 2200.00 67.3964 62.5629 7.4475 -2.6140 1.00 2300.00 67.7111 62.6296 7.5142 -2.4327 1.00 2400.00 68.0089 62.6934 7.5781 -2.2626 1.00 2500.00 68.2915 62.7547 7.6393 -2.1025 1.00 2600.00 68.5604 62.8135 7.6981 -1.9512 1.00 2700.00 68.8169 62.8701 7.7547 -1.8079 1.00 2800.00 69.0622 62.9247 7.8093 -1.6718 1.00 2900.00 69.2971 62.9773 7.8619 -1.5421 1.00 3000.00 69.5226 63.0282 7.9128 -1.4183 1.00 ------------------------- Reaction Energetics (kcal/mol) ----------------------- Classical Forward Barrier 6.844 Zero-point Energy Corrected Forward Barrier 4.966 Classical Reverse Barrier 15.049 Zero-point Energy Corrected Reverse Barrier 14.716 Delta E of Reaction -8.205 Delta E of Reaction with Zero-point Energy Correction -9.750 ---------- Standard Free Energies, Entropies and Equilibrium constants --------- T(K) Kc(cgs unit) Kp(atm unit) Delta G (kcal/mol) Delta S(cal/mol-K) 300 9.212E+08 9.212E+08 -12.304 10.532 400 2.067E+07 2.067E+07 -13.388 11.095 500 2.215E+06 2.215E+06 -14.516 11.430 600 5.104E+05 5.104E+05 -15.669 11.618 700 1.807E+05 1.807E+05 -16.836 11.710 800 8.322E+04 8.322E+04 -18.009 11.741 900 4.557E+04 4.557E+04 -19.183 11.732 1000 2.811E+04 2.811E+04 -20.355 11.698 1100 1.890E+04 1.890E+04 -21.522 11.648 1200 1.354E+04 1.354E+04 -22.684 11.589 1300 1.019E+04 1.019E+04 -23.840 11.525 1400 7.966E+03 7.966E+03 -24.989 11.460 1500 6.422E+03 6.422E+03 -26.132 11.394 1600 5.308E+03 5.308E+03 -27.268 11.329 1700 4.477E+03 4.477E+03 -28.397 11.265 1800 3.842E+03 3.842E+03 -29.521 11.204 1900 3.346E+03 3.346E+03 -30.638 11.145 2000 2.949E+03 2.949E+03 -31.750 11.088 2100 2.628E+03 2.628E+03 -32.856 11.034 2200 2.364E+03 2.364E+03 -33.957 10.982 2300 2.143E+03 2.143E+03 -35.052 10.932 2400 1.957E+03 1.957E+03 -36.143 10.884 2500 1.798E+03 1.798E+03 -37.229 10.838 2600 1.662E+03 1.662E+03 -38.311 10.794 2700 1.543E+03 1.543E+03 -39.388 10.752 2800 1.440E+03 1.440E+03 -40.461 10.711 2900 1.349E+03 1.349E+03 -41.530 10.672 3000 1.269E+03 1.269E+03 -42.596 10.634 **************************** TST Calculations **************************** ------------------------ Transmission Coefficients ----------------------- T(K) Eckart 300 1.295E+01 400 4.596E+00 500 2.855E+00 600 2.201E+00 700 1.874E+00 800 1.683E+00 900 1.558E+00 1000 1.471E+00 1100 1.407E+00 1200 1.358E+00 1300 1.320E+00 1400 1.289E+00 1500 1.263E+00 1600 1.241E+00 1700 1.223E+00 1800 1.207E+00 1900 1.194E+00 2000 1.182E+00 2100 1.171E+00 2200 1.162E+00 2300 1.153E+00 2400 1.145E+00 2500 1.138E+00 2600 1.132E+00 2700 1.126E+00 2800 1.121E+00 2900 1.116E+00 3000 1.112E+00 --------------- Forward Rate Constants [cm**3/molecule-second] --------------- T(K) TST TST/Eckart 300 2.618E-15 3.391E-14 400 2.805E-14 1.289E-13 500 1.322E-13 3.775E-13 600 4.090E-13 9.002E-13 700 9.856E-13 1.847E-12 800 2.016E-12 3.393E-12 900 3.675E-12 5.728E-12 1000 6.155E-12 9.056E-12 1100 9.657E-12 1.359E-11 1200 1.439E-11 1.955E-11 1300 2.057E-11 2.714E-11 1400 2.840E-11 3.659E-11 1500 3.810E-11 4.811E-11 1600 4.988E-11 6.191E-11 1700 6.394E-11 7.820E-11 1800 8.049E-11 9.718E-11 1900 9.973E-11 1.190E-10 2000 1.218E-10 1.440E-10 2100 1.470E-10 1.722E-10 2200 1.755E-10 2.038E-10 2300 2.073E-10 2.391E-10 2400 2.428E-10 2.781E-10 2500 2.820E-10 3.211E-10 2600 3.252E-10 3.682E-10 2700 3.725E-10 4.196E-10 2800 4.240E-10 4.754E-10 2900 4.800E-10 5.358E-10 3000 5.405E-10 6.009E-10 ------------ Arrhenius parameters { k(T)=A*(T**n)*EXP[-Ea/RT] } ------------ A n Ea/R TST 3.82427E-20 2.99502 1.78265E+03 TST/Eckart 5.05703E-22 3.50765 6.34023E+02 --------------- Reverse Rate Constants [cm**3/molecule-second] --------------- T(K) TST TST/Eckart 300 2.842E-24 3.681E-23 400 1.357E-21 6.236E-21 500 5.970E-20 1.704E-19 600 8.014E-19 1.764E-18 700 5.455E-18 1.022E-17 800 2.422E-17 4.077E-17 900 8.066E-17 1.257E-16 1000 2.190E-16 3.222E-16 1100 5.111E-16 7.192E-16 1200 1.063E-15 1.444E-15 1300 2.018E-15 2.664E-15 1400 3.565E-15 4.593E-15 1500 5.933E-15 7.492E-15 1600 9.398E-15 1.167E-14 1700 1.428E-14 1.747E-14 1800 2.095E-14 2.529E-14 1900 2.981E-14 3.558E-14 2000 4.131E-14 4.881E-14 2100 5.594E-14 6.551E-14 2200 7.424E-14 8.623E-14 2300 9.675E-14 1.116E-13 2400 1.241E-13 1.421E-13 2500 1.568E-13 1.786E-13 2600 1.957E-13 2.216E-13 2700 2.413E-13 2.718E-13 2800 2.944E-13 3.301E-13 2900 3.557E-13 3.971E-13 3000 4.260E-13 4.737E-13 ------------ Arrhenius parameters { k(T)=A*(T**n)*EXP[-Ea/RT] } ------------ A n Ea/R TST 4.59095E-23 3.11818 6.14272E+03 TST/Eckart 6.07085E-25 3.63081 4.99409E+03 Normal termination