PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
n-heptanenitrile
530 n-Heptanenitrile
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ΔHf: -7.4 kcal/mol, REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
PM7
n-Heptanenitrile
H=-7.4 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.52850272 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.53457346 +1 110.9306527 +1 0.0000000 +0 2 1 0
C 1.53404125 +1 110.7192743 +1 179.9358180 +1 3 2 1
C 1.53248593 +1 110.5367542 +1 -179.9008991 +1 4 3 2
C 1.53847232 +1 110.4776028 +1 179.9777870 +1 5 4 3
C 1.44450833 +1 110.6108070 +1 -179.8166995 +1 6 5 4
N 1.15656055 +1 144.2024781 +1 -179.9841676 +1 7 5 6
H 1.09577540 +1 111.5131554 +1 -60.0334414 +1 1 2 3
H 1.09577237 +1 111.5019728 +1 120.2038161 +1 1 2 9
H 1.09580266 +1 111.2062318 +1 119.8864736 +1 1 2 10
H 1.10645778 +1 109.8852869 +1 122.0111972 +1 2 1 3
H 1.10649823 +1 109.8780901 +1 116.0635416 +1 2 1 12
H 1.10624920 +1 109.8684007 +1 -122.0341343 +1 3 2 4
H 1.10630616 +1 109.8552827 +1 -116.0204285 +1 3 2 14
H 1.10655372 +1 109.8301783 +1 121.9763570 +1 4 3 5
H 1.10658526 +1 109.8226477 +1 116.1153216 +1 4 3 16
H 1.10758193 +1 110.1511519 +1 -121.8970044 +1 5 4 6
H 1.10762455 +1 110.1490529 +1 -116.2751787 +1 5 4 18
H 1.11647896 +1 109.9772168 +1 122.2407305 +1 6 5 7
H 1.11628562 +1 110.0193751 +1 115.5502138 +1 6 5 20