PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
4-methyl-3-penten-2-one
782 4-Methyl-3-penten-2-one
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ΔHf: -42.6 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
4-Methyl-3-penten-2-one
H=-42.6 HR=NIST
O 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.21048534 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.50712994 +1 119.8296071 +1 0.0000000 +0 2 1 0
C 1.46599741 +1 124.2483529 +1 -179.9016069 +1 2 1 3
C 1.34550234 +1 125.7954126 +1 0.1129065 +1 4 2 1
C 1.48544591 +1 125.7796424 +1 -0.0313234 +1 5 4 2
C 1.49697401 +1 120.1575375 +1 -179.9957503 +1 5 4 6
H 1.09671361 +1 111.3232499 +1 120.5999174 +1 3 2 1
H 1.09681502 +1 111.2293363 +1 120.4624013 +1 3 2 8
H 1.10013759 +1 110.9993176 +1 119.7119667 +1 3 2 9
H 1.09060139 +1 114.2661627 +1 179.9755659 +1 4 2 5
H 1.09923102 +1 111.6660080 +1 121.2222487 +1 6 5 4
H 1.09949682 +1 111.5637966 +1 120.3907712 +1 6 5 12
H 1.10619230 +1 113.1459544 +1 119.6837664 +1 6 5 13
H 1.10015268 +1 111.1597689 +1 121.1576859 +1 7 5 4
H 1.10016192 +1 111.1218928 +1 119.0528582 +1 7 5 15
H 1.09796040 +1 113.2304044 +1 120.4669950 +1 7 5 16