PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
3-penten-2-one
775 3-Penten-2-one
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ΔHf: -32.6 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
3-Penten-2-one
H=-32.6 HR=NIST
O 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.21004478 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.47358569 +1 121.9889426 +1 0.0000000 +0 2 1 0
C 1.34058269 +1 120.5089552 +1 0.0448568 +1 3 2 1
C 1.48529466 +1 122.9852067 +1 -179.9571165 +1 4 3 2
C 1.50178694 +1 121.1020137 +1 179.9867534 +1 2 1 3
H 1.08466644 +1 116.6713579 +1 -179.9999270 +1 3 2 4
H 1.09656430 +1 120.8710128 +1 179.9717700 +1 4 3 5
H 1.10144846 +1 111.5515244 +1 -59.2455508 +1 5 4 3
H 1.10146365 +1 111.5172479 +1 119.1014945 +1 5 4 9
H 1.09870982 +1 112.7009365 +1 120.4401818 +1 5 4 10
H 1.09741570 +1 111.3682451 +1 120.3817482 +1 6 2 1
H 1.09750606 +1 111.3242195 +1 120.3509792 +1 6 2 12
H 1.10071605 +1 111.1513704 +1 119.7795871 +1 6 2 13