PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
2,4-dimethyl 3-pentanone
799 2,4-Dimethyl 3-pentanone
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ΔHf: -74.4 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
2,4-Dimethyl 3-pentanone
H=-74.4 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.52998743 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.52282235 +1 108.0912880 +1 0.0000000 +0 2 1 0
C 1.52241011 +1 117.5826009 +1 -118.3421752 +1 3 2 1
C 1.52963351 +1 108.1650187 +1 118.0878867 +1 4 3 2
C 1.52957038 +1 108.2659440 +1 120.7535522 +1 4 3 5
C 1.52934747 +1 111.3017382 +1 118.8381564 +1 2 1 3
O 1.20400253 +1 121.1624426 +1 179.8665211 +1 3 2 4
H 1.09955599 +1 111.0491284 +1 -58.1256167 +1 1 2 3
H 1.09530343 +1 111.6954512 +1 119.9194667 +1 1 2 9
H 1.09548896 +1 111.2504183 +1 120.4350213 +1 1 2 10
H 1.11498568 +1 109.1838744 +1 120.6081766 +1 2 1 7
H 1.11507660 +1 110.7159971 +1 119.6290500 +1 4 3 6
H 1.09539445 +1 111.7043559 +1 -61.6983227 +1 5 4 3
H 1.09972947 +1 111.0246621 +1 119.7575354 +1 5 4 14
H 1.09541459 +1 111.3033180 +1 119.7284429 +1 5 4 15
H 1.09971389 +1 111.0301277 +1 -58.0282226 +1 6 4 3
H 1.09534988 +1 111.7052330 +1 119.8557429 +1 6 4 17
H 1.09551955 +1 111.2715133 +1 120.4723661 +1 6 4 18
H 1.09539382 +1 111.6857889 +1 178.3821348 +1 7 2 1
H 1.09977333 +1 111.0302583 +1 119.7975033 +1 7 2 20
H 1.09543549 +1 111.3059768 +1 119.7207941 +1 7 2 21