PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
2-nitroisobutane
1226 2-Nitroisobutane
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ΔHf: -42.2 kcal/mol, REF: Yu. K. Knobel, E. A. Miroschnichenko, Yu. A. Lebedev, Dokl. Akad. Nauk SSSR, 190, 348 (1970).
PM7
2-Nitroisobutane
H=-42.2 HR=KML1970
C -0.01792301 +1 -0.01059411 +1 0.00386019 +1
C 1.51163403 +1 0.01453587 +1 0.02519211 +1
C 2.04348427 +1 1.44492952 +1 0.00418626 +1
H 3.14208620 +1 1.47418703 +1 -0.02965636 +1
C 2.06408504 +1 -0.76346546 +1 1.22144392 +1
N 1.98312833 +1 -0.71166030 +1 -1.23031698 +1
H 1.72384780 +1 1.99765132 +1 0.89499480 +1
H 1.69321513 +1 2.00140544 +1 -0.87730491 +1
H -0.40741267 +1 -1.03822737 +1 -0.05739077 +1
H -0.42945221 +1 0.54404919 +1 -0.84921193 +1
H -0.42926381 +1 0.43970166 +1 0.91541557 +1
H 1.72569848 +1 -0.32057582 +1 2.16607594 +1
H 3.16156763 +1 -0.77066056 +1 1.23898827 +1
H 1.73251878 +1 -1.81243264 +1 1.21429699 +1
O 2.67071865 +1 -0.10815097 +1 -2.03253029 +1
O 1.64274946 +1 -1.87367894 +1 -1.36823535 +1