PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
n-methyl pyrrole
495 N-Methyl pyrrole
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ΔHf: 24.6 kcal/mol, REF: Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
PM7
N-Methyl pyrrole
H=24.6 HR=G3-99
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.39678974 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.42000984 +1 107.5700447 +1 0.0000000 +0 2 1 0
C 1.39709188 +1 107.5684175 +1 0.0000397 +1 3 2 1
N 1.38589996 +1 107.6695429 +1 -0.0016150 +1 1 2 3
C 1.44914662 +1 124.7968920 +1 179.9239625 +1 5 1 2
H 1.06878895 +1 129.7467674 +1 -179.9913225 +1 1 2 5
H 1.06754202 +1 126.4364207 +1 179.9973472 +1 2 1 3
H 1.06744078 +1 125.8613702 +1 179.9957545 +1 3 2 4
H 1.06911685 +1 129.5877501 +1 -179.9994399 +1 4 3 2
H 1.10654177 +1 110.7705931 +1 -60.3132372 +1 6 5 1
H 1.10653342 +1 110.7793463 +1 120.1131285 +1 6 5 11
H 1.10452172 +1 111.1501501 +1 119.9420042 +1 6 5 12