PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
1,3-propanediol
1072 1,3-Propanediol
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ΔHf: -97.6 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
1,3-Propanediol
H=-97.61 HR=NIST
O 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.42063333 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.52816953 +1 104.5334992 +1 0.0000000 +0 2 1 0
C 1.52750131 +1 110.8269527 +1 -179.9648591 +1 3 2 1
O 1.42084780 +1 104.3770567 +1 -179.9343128 +1 4 3 2
H 0.97573034 +1 110.2644500 +1 -179.9899737 +1 1 2 3
H 1.10438564 +1 108.8835669 +1 59.9636003 +1 2 1 6
H 1.10438059 +1 108.8935308 +1 -59.9315042 +1 2 1 6
H 1.10976783 +1 110.3226881 +1 57.3732291 +1 3 2 1
H 1.10974322 +1 110.3115844 +1 -57.3469332 +1 3 2 1
H 1.10437577 +1 112.2864259 +1 62.2326946 +1 4 3 2
H 1.10438629 +1 112.2976584 +1 -62.0926032 +1 4 3 2
H 0.97578022 +1 110.2724160 +1 -179.9712068 +1 5 4 3