Accuracy
3,3,4-trimethyl pentan-2-one
701 3,3,4-Trimethyl pentan-2-one
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Geometry predicted using PM7
ΔHf: -78.5 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.
3,3,4-Trimethyl pentan-2-one
H=-78.50 HR=NIST
C 0.06337594 +1 -0.06778859 +1 -0.15878857 +1
C 1.37437296 +1 0.12206001 +1 0.54652347 +1
C 2.11464218 +1 1.45991434 +1 0.42301996 +1
C 3.62617590 +1 1.13768789 +1 0.25741034 +1
C 3.88403689 +1 0.27881990 +1 -0.98741340 +1
C 1.58316248 +1 2.31613644 +1 -0.72615961 +1
C 1.85458029 +1 2.17803948 +1 1.75809093 +1
C 4.49353536 +1 2.39939523 +1 0.19357753 +1
O 1.83003589 +1 -0.76009412 +1 1.23266038 +1
H -0.64802927 +1 0.73038746 +1 0.08466420 +1
H 0.19625285 +1 -0.07917395 +1 -1.24828333 +1
H -0.40070133 +1 -1.02544878 +1 0.12367065 +1
H 3.93394001 +1 0.54335534 +1 1.15837697 +1
H 3.35198691 +1 -0.67866315 +1 -0.93148520 +1
H 3.57818182 +1 0.78479750 +1 -1.90716899 +1
H 4.95083252 +1 0.04409602 +1 -1.08316908 +1
H 2.14770434 +1 3.25409980 +1 -0.80771839 +1
H 1.66805857 +1 1.80453384 +1 -1.69093038 +1
H 0.53292736 +1 2.59068366 +1 -0.58096677 +1
H 2.26204140 +1 1.60747382 +1 2.60339238 +1
H 2.31833735 +1 3.17031703 +1 1.77394042 +1
H 0.78318474 +1 2.31685517 +1 1.93936053 +1
H 4.29679081 +1 2.98522516 +1 -0.70998910 +1
H 4.32821060 +1 3.04942885 +1 1.05864013 +1
H 5.55792724 +1 2.13693530 +1 0.18321075 +1