PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
2,2,5,5-tetramethyl-3-hexanone
895 2,2,5,5-Tetramethyl-3-hexanone
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# | Species | Formula |
885 | o-tert-Butylphenol | C10H14O | |
886 | p-sec-Butylphenol | C10H14O | |
887 | p-tert-Butyl phenol | C10H14O | |
888 | 1-Adamantol | C10H16O | |
889 | 2-Adamantol | C10H16O | |
890 | Camphor | C10H16O | |
891 | Octahydro-3a-methyl-cis-2H-inden-2-one | C10H16O | |
892 | Octahydro-3a-methyl-trans-2H-inden-2-one | C10H16O | |
893 | Beta-caran-3-ol | C10H18O | |
894 | Cyclodecanone | C10H18O | |
895 | 2,2,5,5-Tetramethyl-3-hexanone | C10H20O | |
896 | Decanol | C10H22O | |
897 | Dipentyl ether | C10H22O | |
898 | 2,4,5-Trimethyl-acetophenone | C11H14O | |
899 | 2,4,6-Trimethyl-acetophenone | C11H14O | |
900 | 2-tert-Butyl-p-cresol | C11H16O | |
901 | 3-Methyl-2-phenylbutane-2-ol | C11H16O | |
902 | Cycloundecanone | C11H20O | |
903 | 2,2,6,6-Tetramethyl-4-heptanone | C11H22O | |
904 | Dipentyl ketone | C11H22O | |
905 | Decyl methyl ether | C11H24O | |
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ΔHf: -94.1 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
2,2,5,5-Tetramethyl-3-hexanone
H=-94.14 HR=NIST
O 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.20503406 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.53578755 +1 120.1115679 +1 0.0000000 +0 2 1 0
C 1.53287140 +1 108.7527937 +1 -120.7371668 +1 3 2 1
C 1.53194778 +1 109.0688439 +1 -120.9781646 +1 3 2 4
C 1.53254766 +1 108.8507647 +1 -119.5651143 +1 3 2 5
C 1.50863071 +1 121.8100543 +1 -178.2716780 +1 2 1 3
C 1.54833797 +1 113.1804553 +1 -48.2706244 +1 7 2 1
C 1.53248258 +1 110.5141704 +1 71.8283753 +1 8 7 2
C 1.53595556 +1 110.1454075 +1 -121.6703615 +1 8 7 9
C 1.54092086 +1 108.0093098 +1 -119.0524645 +1 8 7 10
H 1.09640324 +1 111.3845417 +1 57.2728009 +1 4 3 2
H 1.09456065 +1 112.2509997 +1 -121.0738630 +1 4 3 12
H 1.09664591 +1 110.8199189 +1 -119.7546268 +1 4 3 13
H 1.09693954 +1 111.2547117 +1 -57.6988380 +1 5 3 2
H 1.09479812 +1 112.3464606 +1 120.8148960 +1 5 3 15
H 1.09659751 +1 110.8422783 +1 119.9454285 +1 5 3 16
H 1.09753400 +1 111.1875179 +1 59.1283313 +1 6 3 2
H 1.09733751 +1 111.2436517 +1 -118.3155512 +1 6 3 18
H 1.09338386 +1 111.6817257 +1 -120.8489128 +1 6 3 19
H 1.11016181 +1 108.0964466 +1 121.1056550 +1 7 2 8
H 1.10577521 +1 111.1060436 +1 115.5574174 +1 7 2 21
H 1.09380925 +1 111.7204543 +1 61.1191406 +1 9 8 7
H 1.09999273 +1 111.3058344 +1 -119.7813443 +1 9 8 23
H 1.09442215 +1 111.3257529 +1 -119.6000000 +1 9 8 24
H 1.09351297 +1 111.6525889 +1 -54.8823189 +1 10 8 7
H 1.09719817 +1 111.1109702 +1 120.5979682 +1 10 8 26
H 1.09492965 +1 111.1732413 +1 119.1335092 +1 10 8 27
H 1.09413058 +1 111.4340392 +1 -58.2063782 +1 11 8 7
H 1.09387092 +1 111.6350370 +1 120.7846568 +1 11 8 29
H 1.09517709 +1 110.9324373 +1 119.7006364 +1 11 8 30