PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
(z)-1,3,5-hexatriene
177 (Z)-1,3,5-Hexatriene
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ΔHf: 41.1 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
(Z)-1,3,5-Hexatriene
H=41.1 HR=NIST
H 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.07869628 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.33748318 +1 123.8247125 +1 0.0000000 +0 2 1 0
C 1.45532955 +1 122.3225930 +1 0.0016216 +1 3 2 1
C 1.34464423 +1 125.3998716 +1 -179.9539478 +1 4 3 2
C 1.45567948 +1 125.3891294 +1 -0.0022063 +1 5 4 3
C 1.33714665 +1 122.5802214 +1 -179.9991932 +1 6 5 4
H 1.07884460 +1 112.8368756 +1 -179.9903832 +1 2 1 3
H 1.09196651 +1 120.8841618 +1 179.9953614 +1 3 2 4
H 1.09461023 +1 115.1733575 +1 -179.9972256 +1 4 3 5
H 1.09472116 +1 119.5590202 +1 179.9959205 +1 5 4 6
H 1.09218641 +1 116.4284248 +1 179.9997435 +1 6 5 7
H 1.07855756 +1 123.9612347 +1 -0.0032755 +1 7 6 5
H 1.07897756 +1 123.2099420 +1 179.9973017 +1 7 6 13