Back to Features of PM6
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DHf: 4.3 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
p-Xylene H=4.31,0.24 HR=C&P1970 C -0.01233471 +1 0.0012750 +1 -0.0000309 +1 0.0000 C 2.80417459 +1 0.0061440 +1 0.0025962 +1 0.0000 C 0.69683913 +1 1.2145209 +1 0.0024702 +1 0.0000 C 0.69917486 +1 -1.2065864 +1 -0.0011252 +1 0.0000 C 2.09076142 +1 1.2168929 +1 0.0037244 +1 0.0000 C 2.09676612 +1 -1.2041650 +1 0.0001157 +1 0.0000 C -1.50703411 +1 0.0130814 +1 -0.0013381 +1 0.0000 H 0.15486103 +1 2.1578989 +1 0.0033150 +1 0.0000 H 0.16472123 +1 -2.1540580 +1 -0.0030495 +1 0.0000 H 2.62944812 +1 2.1622137 +1 0.0057680 +1 0.0000 H 2.63432333 +1 -2.1499266 +1 -0.0006720 +1 0.0000 C 4.29881266 +1 0.0232372 +1 0.0048645 +1 0.0000 H 4.68850611 +1 0.5170764 +1 0.9069989 +1 0.0000 H 4.73533881 +1 -0.9833675 +1 -0.0241387 +1 0.0000 H 4.69282328 +1 0.5701203 +1 -0.8629404 +1 0.0000 H -1.89985921 +1 0.5327134 +1 -0.8870249 +1 0.0000 H -1.93987331 +1 -0.9954848 +1 -0.0023234 +1 0.0000 H -1.90175674 +1 0.5320517 +1 0.8835207 +1 0.0000