Accuracy

t-butyl acetate   1112 t-Butyl acetate

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    #  Species Formula
  1102 1,1-Dimethoxy-2-buteneC6H12O2
  1103 4-Hydroxy-4-methylpentan-2-oneC6H12O2
  1104 5,5-Dimethyl-1,3-dioxaneC6H12O2
  1105 cis-2,4-Dimethyl-1,3-dioxaneC6H12O2
  1106 Ethyl butanoateC6H12O2
  1107 Hexanoic acidC6H12O2
  1108 Methyl 2-methylbutanoateC6H12O2
  1109 Methyl 2,2-dimethyl-propanoateC6H12O2
  1110 Methyl 3-methylbutanoateC6H12O2
  1111 Methyl pentanoateC6H12O2
  1112 t-Butyl acetate C6H12O2
  1113 trans 4,5-Dimethyl-1,3-dioxaneC6H12O2
  1114 1,1-Diethoxy ethaneC6H14O2
  1115 1,1-Dimethoxy-butaneC6H14O2
  1116 1,2-Diethoxy ethaneC6H14O2
  1117 1,6-HexanediolC6H14O2
  1118 2,3-Dimethyl-2,3-butanediolC6H14O2
  1119 DihydoxyphenylboraneH7BC6O2
  1120 3-(2-Furanyl)-2-propenalC7H6O2
  1121 Benzoic acidC7H6O2
  1122 Phenyl formateC7H6O2


ΔHf: -123.4 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
t-Butyl acetate
 H=-123.4 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52509146 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.52474204 +1  112.6965919 +1    0.0000000 +0     1     2     0
  C     1.53382239 +1  111.6319674 +1  126.6553594 +1     1     2     3
  O     1.44241650 +1  109.4026431 +1  111.3414617 +1     1     2     4
  C     1.34803761 +1  121.3681639 +1   62.0978765 +1     5     1     2
  O     1.20422405 +1  124.4110164 +1    0.0642033 +1     6     5     1
  C     1.49535258 +1  108.9835732 +1 -179.9965473 +1     6     5     7
  H     1.10051479 +1  111.3438553 +1   53.1433318 +1     2     1     3
  H     1.09573590 +1  111.3664027 +1  119.4527456 +1     2     1     9
  H     1.09452455 +1  111.3990893 +1  120.6533781 +1     2     1    10
  H     1.09564699 +1  111.4330407 +1 -172.8667891 +1     3     1     2
  H     1.10051995 +1  111.3472541 +1  119.6283545 +1     3     1    12
  H     1.09477671 +1  111.3292331 +1  119.7896916 +1     3     1    13
  H     1.09673135 +1  111.0729615 +1   57.7038858 +1     4     1     2
  H     1.09647181 +1  111.1393613 +1  118.9360877 +1     4     1    15
  H     1.09374007 +1  111.0547963 +1  120.5655904 +1     4     1    16
  H     1.10040964 +1  111.2012146 +1  -59.9536787 +1     8     6     5
  H     1.10032033 +1  111.2497011 +1  119.1149846 +1     8     6    18
  H     1.10046637 +1  110.7275051 +1  120.4781155 +1     8     6    19