PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
3,3,4,4-tetramethyl-2-pentanone
865 3,3,4,4-Tetramethyl-2-pentanone
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ΔHf: -83.1 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
3,3,4,4-Tetramethyl-2-pentanone
H=-83.1 HR=NIST
C -0.01046918 +1 0.00463864 +1 -0.01158863 +1
C 1.50888816 +1 -0.24410274 +1 0.04767200 +1
C 2.28989900 +1 1.11305505 +1 -0.02271297 +1
C 1.81927137 +1 1.88424254 +1 -1.26219055 +1
C 0.87486884 +1 3.04389895 +1 -1.10920751 +1
C 1.88802341 +1 -1.16191685 +1 -1.12608781 +1
C 1.82884519 +1 -0.98556034 +1 1.35824977 +1
C 3.80113525 +1 0.89271038 +1 -0.19654437 +1
C 2.07984490 +1 1.94632772 +1 1.24815378 +1
O 2.21424055 +1 1.57952022 +1 -2.36152776 +1
H -0.31377460 +1 0.43350892 +1 -0.97285071 +1
H -0.34979136 +1 0.67270277 +1 0.78459709 +1
H -0.56135045 +1 -0.93666370 +1 0.10329643 +1
H 0.01621342 +1 2.80041465 +1 -0.47352731 +1
H 1.38531893 +1 3.90973284 +1 -0.66780396 +1
H 0.48800666 +1 3.36332394 +1 -2.08914907 +1
H 1.78372965 +1 -0.65275099 +1 -2.09362959 +1
H 2.92439958 +1 -1.50679269 +1 -1.05438011 +1
H 1.25026179 +1 -2.05108449 +1 -1.15660135 +1
H 1.44592919 +1 -0.45189311 +1 2.23313180 +1
H 2.90696358 +1 -1.11963662 +1 1.49233749 +1
H 1.37448355 +1 -1.98239976 +1 1.36259536 +1
H 4.21203209 +1 0.25852863 +1 0.59460446 +1
H 4.02923768 +1 0.41687587 +1 -1.16140494 +1
H 4.34556166 +1 1.84358655 +1 -0.17705044 +1
H 1.02071400 +1 2.07669920 +1 1.49114486 +1
H 2.55322831 +1 1.46821509 +1 2.11466139 +1
H 2.52877534 +1 2.94156306 +1 1.15428573 +1