PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
(e)-1,3,5-hexatriene
176 (E)-1,3,5-Hexatriene
(Previous)
(Back)
(Next)
ΔHf: 40.1 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
(E)-1,3,5-Hexatriene
H=40.1 HR=NIST
H 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.07888293 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.33700697 +1 123.8080033 +1 0.0000000 +0 2 1 0
C 1.45625996 +1 122.6765886 +1 -0.0098384 +1 3 2 1
C 1.34432927 +1 122.5069961 +1 179.9900755 +1 4 3 2
C 1.45639494 +1 122.4214671 +1 179.9893493 +1 5 4 3
C 1.33684093 +1 122.7175103 +1 179.9960779 +1 6 5 4
H 1.07896200 +1 112.8896462 +1 179.9978505 +1 2 1 3
H 1.09258804 +1 121.0988902 +1 -179.9970204 +1 3 2 4
H 1.09165559 +1 116.0483940 +1 179.9963861 +1 4 3 5
H 1.09161996 +1 121.3792956 +1 -179.9979998 +1 5 4 6
H 1.09254930 +1 116.0304000 +1 179.9968865 +1 6 5 7
H 1.07874800 +1 123.9315972 +1 -0.0039919 +1 7 6 5
H 1.07909008 +1 123.2024381 +1 179.9993352 +1 7 6 13