Accuracy
2,2,4-trimethyl-3-pentanone
698 2,2,4-Trimethyl-3-pentanone
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Geometry predicted using PM7
ΔHf: -80.9 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.
2,2,4-Trimethyl-3-pentanone
H=-80.86 HR=NIST
O -0.00447636 +1 -0.00987522 +1 -0.12650272 +1
C 1.12529307 +1 0.05531643 +1 -0.53924517 +1
C 1.72186596 +1 1.39564915 +1 -0.98063023 +1
C 2.08950134 +1 1.30395030 +1 -2.46575245 +1
C 2.95822864 +1 1.69368344 +1 -0.12579156 +1
C 0.67528927 +1 2.49621228 +1 -0.77431569 +1
C 1.98812613 +1 -1.19651456 +1 -0.63266427 +1
C 2.14558067 +1 -1.77287098 +1 0.77593786 +1
C 1.29109143 +1 -2.19000006 +1 -1.56410571 +1
H 2.84762529 +1 0.53836558 +1 -2.65923206 +1
H 1.21230095 +1 1.06731965 +1 -3.08008942 +1
H 2.49107922 +1 2.25764929 +1 -2.82862933 +1
H 3.74432843 +1 0.94337547 +1 -0.25829726 +1
H 2.70667376 +1 1.72909111 +1 0.94115373 +1
H 3.39075128 +1 2.66673388 +1 -0.38873799 +1
H -0.23562727 +1 2.29111724 +1 -1.35196683 +1
H 0.36439709 +1 2.55738492 +1 0.27692932 +1
H 1.05525614 +1 3.47686569 +1 -1.07413264 +1
H 2.99601713 +1 -0.95532018 +1 -1.04385869 +1
H 2.63789454 +1 -1.06306063 +1 1.44987187 +1
H 1.16713137 +1 -2.01590956 +1 1.21472541 +1
H 2.74107412 +1 -2.69228482 +1 0.76522889 +1
H 0.28746060 +1 -2.44307729 +1 -1.19276009 +1
H 1.17125141 +1 -1.78164471 +1 -2.57360859 +1
H 1.86006180 +1 -3.12246689 +1 -1.64508702 +1