PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
nitroethane
1216 Nitroethane
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ΔHf: -23.5 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
PM7
Nitroethane
H=-23.5 HR=C&P1970 S=76.60 CP=18.88
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.51909693 +1 0.0000000 +0 0.0000000 +0 1 0 0
H 1.10035053 +1 112.0034021 +1 0.0000000 +0 2 1 0
H 1.10051039 +1 112.0177927 +1 119.2789661 +1 2 1 3
H 1.09756726 +1 111.1389984 +1 -120.3516663 +1 2 1 3
H 1.11521258 +1 111.5038630 +1 60.0062395 +1 1 2 3
H 1.11524014 +1 111.4911716 +1 178.6840280 +1 1 2 3
N 1.49323047 +1 111.6815708 +1 -60.6567369 +1 1 2 3
O 1.21510378 +1 119.2980009 +1 -0.4014475 +1 8 1 2
O 1.21965755 +1 116.5109738 +1 179.6053993 +1 8 1 2