Accuracy
3-iodo-2-butanone
5847 3-Iodo-2-butanone
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Geometry predicted using PM7
ΔHf: -38.2 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-Iodo-2-butanone
H=-38.2 HR=NIST
C -0.12065382 +1 -0.16288280 +1 -0.63791514 +1
C 1.05999561 +1 0.24276221 +1 0.22161006 +1
C 1.22472532 +1 1.75478241 +1 0.23356997 +1
C 2.05019790 +1 2.34291314 +1 1.33492342 +1
O 0.69612691 +1 2.44308036 +1 -0.60088223 +1
I 2.92065572 +1 -0.64359933 +1 -0.50595280 +1
H -1.06029496 +1 0.22056909 +1 -0.20927071 +1
H -0.06257282 +1 0.26129092 +1 -1.65393999 +1
H -0.23012052 +1 -1.24938507 +1 -0.73446280 +1
H 0.94732130 +1 -0.15094955 +1 1.25450803 +1
H 2.30237136 +1 1.63921118 +1 2.13432594 +1
H 1.52938130 +1 3.20039947 +1 1.79258614 +1
H 2.99810517 +1 2.73972583 +1 0.93389308 +1