Accuracy
3,5-heptanedione
1130 3,5-Heptanedione
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Geometry predicted using PM7
ΔHf: -104.9 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
3,5-Heptanedione
H=-104.9 HR=NIST
C 0.07531468 +1 0.42256552 +1 0.21840580 +1
C 1.55195986 +1 0.55141761 +1 0.57453947 +1
C 2.38939674 +1 0.76284452 +1 -0.65233534 +1
C 3.89487254 +1 0.86124094 +1 -0.45637883 +1
C 4.26829388 +1 2.15537128 +1 0.22936964 +1
C 5.43802401 +1 2.90212955 +1 -0.35423744 +1
C 5.82786033 +1 4.08324991 +1 0.52740050 +1
O 1.93362799 +1 0.84753346 +1 -1.76300821 +1
O 3.66088705 +1 2.54480474 +1 1.19338880 +1
H -0.09826708 +1 -0.40760502 +1 -0.47808698 +1
H -0.29176142 +1 1.33096670 +1 -0.27922481 +1
H -0.54220037 +1 0.25360986 +1 1.10654570 +1
H 1.70633062 +1 1.40674083 +1 1.27649610 +1
H 1.89933149 +1 -0.34048896 +1 1.13155429 +1
H 4.25965808 +1 0.00946547 +1 0.15257345 +1
H 4.39511564 +1 0.76184228 +1 -1.44225291 +1
H 6.30213754 +1 2.22035322 +1 -0.48937483 +1
H 5.17412986 +1 3.25573704 +1 -1.37491205 +1
H 4.98577100 +1 4.77763311 +1 0.65960809 +1
H 6.11864524 +1 3.75477218 +1 1.53375187 +1
H 6.66511956 +1 4.64644191 +1 0.10263665 +1