PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
2-ethylacrolein
773 2-Ethylacrolein
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ΔHf: -31.4 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
2-Ethylacrolein
H=-31.4 HR=NIST
O 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.20855965 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.48604924 +1 121.9230010 +1 0.0000000 +0 2 1 0
C 1.33554417 +1 119.5185367 +1 0.0271694 +1 3 2 1
C 1.49594507 +1 114.5979238 +1 -179.9971131 +1 3 2 4
C 1.52817886 +1 114.2289913 +1 179.9740069 +1 5 3 2
H 1.09767384 +1 120.1279595 +1 -179.9998691 +1 2 1 3
H 1.07897897 +1 124.5077077 +1 179.9993862 +1 4 3 2
H 1.08594452 +1 122.3450630 +1 -179.9981410 +1 4 3 8
H 1.11291267 +1 109.3246260 +1 122.5195019 +1 5 3 6
H 1.11295531 +1 109.3104754 +1 115.0207734 +1 5 3 10
H 1.09644130 +1 111.5702278 +1 -60.2852586 +1 6 5 3
H 1.09644663 +1 111.5775108 +1 120.6290929 +1 6 5 12
H 1.09635780 +1 111.0748227 +1 119.6899046 +1 6 5 13