PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
3,3-dimethyl-2-pentanone
801 3,3-Dimethyl-2-pentanone
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ΔHf: -72.6 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
3,3-Dimethyl-2-pentanone
H=-72.6 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.52678127 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.54414616 +1 114.2782831 +1 0.0000000 +0 2 1 0
C 1.53412600 +1 107.6673888 +1 178.3824723 +1 3 2 1
C 1.50240143 +1 118.8447536 +1 167.5935815 +1 4 3 2
C 1.53107931 +1 110.8629861 +1 119.6634109 +1 3 2 4
C 1.53329096 +1 110.9091745 +1 123.4355473 +1 3 2 6
O 1.20591647 +1 120.8796165 +1 179.7363849 +1 4 3 5
H 1.09522802 +1 111.7995428 +1 -60.6673580 +1 1 2 3
H 1.09488608 +1 111.9289282 +1 121.0548140 +1 1 2 9
H 1.09699660 +1 110.6496403 +1 119.5436463 +1 1 2 10
H 1.11063715 +1 109.5437676 +1 122.6467030 +1 2 1 3
H 1.10862730 +1 109.6770559 +1 114.5497332 +1 2 1 12
H 1.09890792 +1 110.5947703 +1 -79.1791821 +1 5 4 3
H 1.09531405 +1 112.5983686 +1 120.7245295 +1 5 4 14
H 1.10101062 +1 110.8587150 +1 120.8511625 +1 5 4 15
H 1.09492690 +1 112.1510819 +1 177.5929236 +1 6 3 2
H 1.09576344 +1 111.5894346 +1 121.6376863 +1 6 3 17
H 1.09762996 +1 110.8769333 +1 119.2473427 +1 6 3 18
H 1.09710873 +1 111.3828110 +1 57.6498362 +1 7 3 2
H 1.09485668 +1 112.1774280 +1 120.9947242 +1 7 3 20
H 1.09685486 +1 110.9321434 +1 119.5822231 +1 7 3 21