PM7 Accuracy

t-butyl acetate   1116 t-Butyl acetate

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    #  Species Formula
  1106 1,1-Dimethoxy-2-buteneC6H12O2
  1107 4-Hydroxy-4-methylpentan-2-oneC6H12O2
  1108 5,5-Dimethyl-1,3-dioxaneC6H12O2
  1109 cis-2,4-Dimethyl-1,3-dioxaneC6H12O2
  1110 Ethyl butanoateC6H12O2
  1111 Hexanoic acidC6H12O2
  1112 Methyl 2-methylbutanoateC6H12O2
  1113 Methyl 2,2-dimethyl-propanoateC6H12O2
  1114 Methyl 3-methylbutanoateC6H12O2
  1115 Methyl pentanoateC6H12O2
  1116 t-Butyl acetate C6H12O2
  1117 trans 4,5-Dimethyl-1,3-dioxaneC6H12O2
  1118 1,1-Diethoxy ethaneC6H14O2
  1119 1,1-Dimethoxy-butaneC6H14O2
  1120 1,2-Diethoxy ethaneC6H14O2
  1121 1,6-HexanediolC6H14O2
  1122 2,3-Dimethyl-2,3-butanediolC6H14O2
  1123 DihydoxyphenylboraneH7BC6O2
  1124 3-(2-Furanyl)-2-propenalC7H6O2
  1125 Benzoic acidC7H6O2
  1126 Phenyl formateC7H6O2


DHf: -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