******************************************************************************** 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 Aug 29 12:43:34 MDT 2006 -------------------------------------------------------------------------------- Reactant: C2H6 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): 316 821 821 1018 1215 1215 1394 1424 1481 1482 1484 1484 3024 3028 3083 3083 3107 3107 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 -9.0263 60.3420 8.4866 -77.8549 1.00 400.00 11.6475 60.7735 8.9181 -58.0441 1.00 500.00 24.3851 61.1082 9.2528 -45.9760 1.00 600.00 33.1506 61.3817 9.5263 -37.7574 1.00 700.00 39.6410 61.6129 9.7575 -31.7295 1.00 800.00 44.7032 61.8132 9.9578 -27.0679 1.00 900.00 48.8070 61.9899 10.1345 -23.3174 1.00 1000.00 52.2340 62.1479 10.2925 -20.2065 1.00 1500.00 63.8229 62.7561 10.9007 -9.8340 1.00 2000.00 71.0208 63.1877 11.3323 -3.4991 1.00 2500.00 76.2593 63.5224 11.6670 1.0699 1.00 3000.00 80.3931 63.7959 11.9405 4.6568 1.00 -------------------------------------------------------------------------------- Reactant: O.COM FORMULA: O 3 Coordinates (Angstrom) Atom X Y Z O 0.0000 0.0000 0.0000 Moment of Inertia (AMU): 0.0000 0.0000 0.0000 Partition Functions: T(K) Ln(Qtotal) Ln(Qtr) Ln(Qrot) Ln(Qvib) Qele 300.00 60.4949 59.3963 0.0000 0.0000 3.00 400.00 60.9264 59.8278 0.0000 0.0000 3.00 500.00 61.2611 60.1625 0.0000 0.0000 3.00 600.00 61.5346 60.4360 0.0000 0.0000 3.00 700.00 61.7658 60.6672 0.0000 0.0000 3.00 800.00 61.9661 60.8675 0.0000 0.0000 3.00 900.00 62.1428 61.0442 0.0000 0.0000 3.00 1000.00 62.3008 61.2022 0.0000 0.0000 3.00 1500.00 62.9090 61.8104 0.0000 0.0000 3.00 2000.00 63.3405 62.2419 0.0000 0.0000 3.00 2500.00 63.6753 62.5766 0.0000 0.0000 3.00 3000.00 63.9487 62.8501 0.0000 0.0000 3.00 -------------------------------------------------------------------------------- Transition State: TSC2.COM FORMULA: C2H6O 3 Coordinates (Angstrom) Atom X Y Z C -1.3298 -0.4660 0.0000 C -0.4076 0.7168 -0.0000 H -1.1814 -1.0890 0.8857 H -2.3768 -0.1363 -0.0011 H -1.1800 -1.0902 -0.8846 H -0.4140 1.3266 -0.9047 H -0.4143 1.3269 0.9045 H 0.8193 0.2483 0.0001 O 1.8965 -0.2614 0.0000 Moment of Inertia (AMU): 68.0549 332.3505 377.3450 Frequencies (cm**-1): 120 153 432 542 809 817 1011 1091 1168 1217 1227 1394 1452 1459 1472 3014 3075 3087 3114 3160 Imaginary Frequency (cm**-1): -1831i Zero-Point Energy (au): 0.0700462 Energies (au): -154.8011762 Spin Multiplicity: 3 Partition Functions: T(K) Ln(Qtotal) Ln(Qtr) Ln(Qrot) Ln(Qvib) Qele 300.00 2.7324 60.9822 10.4157 -69.7641 3.00 400.00 22.2320 61.4137 10.8472 -51.1275 3.00 500.00 34.4121 61.7484 11.1819 -39.6168 3.00 600.00 42.9095 62.0219 11.4554 -31.6664 3.00 700.00 49.2833 62.2531 11.6866 -25.7551 3.00 800.00 54.3137 62.4534 11.8869 -21.1252 3.00 900.00 58.4354 62.6301 12.0636 -17.3569 3.00 1000.00 61.9099 62.7881 12.2216 -14.1985 3.00 1500.00 73.8925 63.3963 12.8298 -3.4323 3.00 2000.00 81.5074 63.8279 13.2614 3.3195 3.00 2500.00 87.1163 64.1626 13.5961 8.2590 3.00 3000.00 91.5728 64.4361 13.8696 12.1685 3.00 -------------------------------------------------------------------------------- Product: C2R.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): 129 453 801 974 1071 1187 1388 1448 1462 1466 2964 3049 3094 3134 3239 Zero-Point Energy (au): 0.0607468 Energies (au): -79.1100635 Spin Multiplicity: 2 Partition Functions: T(K) Ln(Qtotal) Ln(Qtr) Ln(Qrot) Ln(Qvib) Qele 300.00 8.1697 60.2908 8.2738 -61.0881 2.00 400.00 24.9544 60.7223 8.7054 -45.1665 2.00 500.00 35.3715 61.0571 9.0401 -35.4188 2.00 600.00 42.5870 61.3305 9.3136 -28.7502 2.00 700.00 47.9597 61.5618 9.5448 -23.8400 2.00 800.00 52.1700 61.7621 9.7451 -20.0303 2.00 900.00 55.5968 61.9387 9.9218 -16.9568 2.00 1000.00 58.4681 62.0968 10.0798 -14.4016 2.00 1500.00 68.2403 62.7050 10.6880 -5.8458 2.00 2000.00 74.3522 63.1365 11.1195 -0.5969 2.00 2500.00 78.8154 63.4712 11.4542 3.1969 2.00 3000.00 82.3441 63.7447 11.7277 6.1785 2.00 -------------------------------------------------------------------------------- Product: OH.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): 3706 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 53.6927 59.4879 2.4001 -8.8885 2.00 400.00 56.6340 59.9194 2.6878 -6.6664 2.00 500.00 58.5251 60.2541 2.9109 -5.3331 2.00 600.00 59.8699 60.5276 3.0932 -4.4441 2.00 700.00 60.8905 60.7589 3.2474 -3.8089 2.00 800.00 61.7013 60.9592 3.3809 -3.3319 2.00 900.00 62.3675 61.1358 3.4987 -2.9602 2.00 1000.00 62.9294 61.2939 3.6041 -2.6617 2.00 1500.00 64.8560 61.9021 4.0095 -1.7487 2.00 2000.00 66.0627 62.3336 4.2972 -1.2612 2.00 2500.00 66.9413 62.6683 4.5203 -0.9405 2.00 3000.00 67.6339 62.9418 4.7027 -0.7037 2.00 ------------------ Vibrational Frequencies (cm**-1) along MEP ----------------- s Frequencies -1.49 267 747 814 1023 1132 1201 1376 1418 1425 1459 1473 1479 2971 3028 3053 3080 3095 3111 -0.96 260 731 811 1029 1160 1203 1356 1402 1412 1455 1476 1480 2829 3027 3052 3093 3097 3117 -0.72 259 720 810 1031 1154 1202 1340 1389 1410 1453 1475 1479 2718 3027 3053 3096 3096 3120 -0.51 258 715 810 1032 1147 1201 1313 1377 1407 1450 1474 1477 2566 3027 3054 3095 3098 3125 -0.40 268 724 812 1032 1140 1203 1273 1369 1404 1445 1474 1476 2110 3026 3055 3093 3101 3129 -0.34 287 737 815 1031 1110 1201 1206 1360 1400 1433 1473 1475 1563 3025 3057 3092 3103 3133 -0.22 72 351 681 819 823 1030 1144 1209 1307 1322 1401 1454 1469 1474 3022 3063 3090 3108 3143 -0.17 116 377 622 811 820 1028 1134 1207 1282 1299 1399 1453 1467 1474 3020 3066 3089 3110 3147 -0.13 38 134 395 589 810 819 1025 1126 1205 1264 1279 1398 1453 1465 1473 3019 3068 3088 3111 3150 -0.09 78 144 410 566 810 819 1023 1116 1200 1248 1258 1397 1452 1463 1473 3017 3070 3088 3112 3153 -0.05 101 150 422 552 810 818 1019 1105 1190 1233 1241 1395 1452 1461 1473 3016 3072 3087 3113 3156 -0.01 117 153 431 542 809 817 1013 1094 1173 1219 1229 1394 1451 1460 1472 3014 3071 3087 3114 3159 0.01 122 154 433 541 809 816 1009 1089 1162 1214 1225 1394 1451 1459 1472 3013 3073 3087 3114 3160 0.04 129 154 437 541 808 815 1002 1081 1143 1209 1221 1393 1451 1458 1472 3012 3076 3086 3114 3162 0.09 136 153 436 547 803 813 985 1071 1105 1204 1217 1391 1451 1456 1472 3010 3078 3086 3115 3165 0.14 136 148 428 561 795 811 962 1062 1065 1211 1214 1390 1451 1455 1471 3007 3079 3085 3115 3169 0.20 130 140 411 591 772 807 934 1001 1061 1211 1253 1389 1450 1453 1471 3004 3080 3086 3115 3172 0.25 118 130 389 622 735 804 924 941 1061 1210 1353 1392 1450 1452 1472 3001 3080 3087 3115 3175 0.31 90 109 352 615 690 795 860 937 1061 1208 1387 1449 1452 1468 1703 2998 3078 3089 3115 3179 0.40 37 296 486 694 727 812 967 1063 1206 1387 1449 1451 1469 2509 2993 3077 3093 3115 3186 0.70 259 416 637 696 805 1009 1070 1202 1388 1450 1453 1469 2934 2987 3073 3103 3116 3203 0.87 252 407 604 684 803 1006 1071 1200 1389 1449 1453 1469 2983 3045 3073 3107 3115 3208 0.97 250 405 587 675 803 1004 1071 1199 1389 1449 1453 1469 2983 3071 3096 3108 3115 3210 1.47 249 414 534 658 827 1026 1103 1233 1432 1494 1498 1514 3074 3164 3209 3209 3316 3369 ------ Potential energies (kcal/mol) and effective mass (au) along MEP ------ s Vc Vag -1.49 3.782 50.595 -0.96 6.096 52.559 -0.72 7.365 53.552 -0.51 8.596 54.468 -0.40 9.314 54.542 -0.34 9.819 54.246 -0.22 11.228 55.274 -0.17 11.837 55.856 -0.13 12.264 56.356 -0.09 12.602 56.679 -0.05 12.828 56.860 -0.01 12.926 56.886 0.01 12.924 56.854 0.04 12.860 56.742 0.09 12.595 56.371 0.14 12.164 55.825 0.20 11.505 55.046 0.25 10.924 54.431 0.31 10.301 53.992 0.40 9.624 53.792 0.70 8.098 52.494 0.87 7.426 51.913 0.97 7.075 51.601 1.47 5.695 50.357 ------------------------- Reaction Energetics (kcal/mol) ----------------------- Classical Forward Barrier 12.929 Zero-point Energy Corrected Forward Barrier 8.846 Classical Reverse Barrier 7.801 Zero-point Energy Corrected Reverse Barrier 8.173 Delta E of Reaction 5.128 Delta E of Reaction with Zero-point Energy Correction 0.673 ---------- 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 3.599E+01 3.599E+01 -2.136 12.814 400 7.783E+01 7.783E+01 -3.461 13.620 500 1.317E+02 1.317E+02 -4.849 14.100 600 1.929E+02 1.929E+02 -6.274 14.364 700 2.568E+02 2.568E+02 -7.717 14.489 800 3.199E+02 3.199E+02 -9.169 14.525 900 3.795E+02 3.795E+02 -10.621 14.505 1000 4.343E+02 4.343E+02 -12.068 14.449 1500 6.238E+02 6.238E+02 -19.182 13.981 2000 7.028E+02 7.028E+02 -26.050 13.501 2500 7.217E+02 7.217E+02 -32.694 13.089 3000 7.117E+02 7.117E+02 -39.149 12.741 **************************** TST Calculations **************************** --------------- Forward Rate Constants [cm**3/molecule-second] --------------- T(K) TST 300 9.763E-18 400 5.914E-16 500 7.836E-15 600 4.785E-14 700 1.856E-13 800 5.375E-13 900 1.273E-12 1000 2.610E-12 1500 2.764E-11 2000 1.074E-10 2500 2.667E-10 3000 5.187E-10 ------------ Arrhenius parameters { k(T)=A*(T**n)*EXP[-Ea/RT] } ------------ A n Ea/R TST 1.43157E-17 2.35162 4.14499E+03 --------------- Reverse Rate Constants [cm**3/molecule-second] --------------- T(K) TST 300 2.713E-19 400 7.598E-18 500 5.948E-17 600 2.480E-16 700 7.226E-16 800 1.680E-15 900 3.355E-15 1000 6.010E-15 1500 4.430E-14 2000 1.528E-13 2500 3.695E-13 3000 7.288E-13 ------------ Arrhenius parameters { k(T)=A*(T**n)*EXP[-Ea/RT] } ------------ A n Ea/R TST 5.06482E-21 2.46600 3.00645E+03 **************************** CVT Calculations **************************** --------------------- Position of the variational TS -------------------- T(K) s 300 -0.005* 400 0.002* 500 0.007* 600 0.011* 700 0.014* 800 0.016* 900 0.019* 1000 0.020* 1500 0.026* 2000 0.030* 2500 0.033* 3000 0.035* * Warning: Position of VTS constrained in the SRANGE. --------------- Forward Rate Constants [cm**3/molecule-second] --------------- T(K) CVT 300 9.940E-18 400 6.001E-16 500 7.920E-15 600 4.817E-14 700 1.861E-13 800 5.373E-13 900 1.270E-12 1000 2.596E-12 1500 2.731E-11 2000 1.057E-10 2500 2.615E-10 3000 5.076E-10 ------------ Arrhenius parameters { k(T)=A*(T**n)*EXP[-Ea/RT] } ------------ A n Ea/R CVT 1.59146E-17 2.33549 4.14328E+03 --------------- Reverse Rate Constants [cm**3/molecule-second] --------------- T(K) CVT 300 1.569E-22 400 2.837E-20 500 6.786E-19 600 5.950E-18 700 2.945E-17 800 1.019E-16 900 2.770E-16 1000 6.351E-16 1500 9.823E-15 2000 4.901E-14 2500 1.478E-13 3000 3.378E-13 ------------ Arrhenius parameters { k(T)=A*(T**n)*EXP[-Ea/RT] } ------------ A n Ea/R CVT 5.63075E-21 2.44986 5.24677E+03 Normal termination