PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
piperidine
501 Piperidine
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ΔHf: -11.3 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
Piperidine
H=-11.3 HR=G3-99
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.54220571 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.53398749 +1 110.1121453 +1 0.0000000 +0 2 1 0
C 1.53396407 +1 110.8754133 +1 -53.8297913 +1 3 2 1
C 1.54220892 +1 110.2732231 +1 53.6483981 +1 4 3 2
N 1.47745902 +1 113.1386406 +1 -55.1145140 +1 5 4 3
H 1.11204009 +1 110.1726911 +1 -65.4818395 +1 1 2 3
H 1.11037198 +1 110.5944686 +1 -117.5063898 +1 1 2 7
H 1.10460545 +1 110.0381117 +1 -121.5833911 +1 2 1 3
H 1.10386242 +1 110.0622054 +1 -116.5177893 +1 2 1 9
H 1.10530149 +1 110.1307351 +1 -122.1983645 +1 3 2 4
H 1.10683241 +1 109.7735542 +1 -116.2754665 +1 3 2 11
H 1.10474355 +1 110.0444985 +1 -121.5954814 +1 4 3 5
H 1.10396392 +1 110.3138846 +1 -116.6320358 +1 4 3 13
H 1.11047795 +1 110.6364670 +1 -121.6019026 +1 5 4 6
H 1.11226303 +1 110.0648859 +1 -117.4701502 +1 5 4 15
H 1.01903517 +1 110.4741944 +1 -66.6442814 +1 6 5 4