Accuracy

1,1-dimethoxy-2-butene   1102 1,1-Dimethoxy-2-butene

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    #  Species Formula
  1092 p-Benzoquinone (Geo)C6H4O2
  1093 1,2-BenzenediolC6H6O2
  1094 HydroquinoneC6H6O2
  1095 ResorcinolC6H6O2
  1096 1,3-CyclohexanedioneC6H8O2
  1097 1,4-CyclohexanedioneC6H8O2
  1098 2,4-HexanedioneC6H10O2
  1099 2-OxepanoneC6H10O2
  1100 3-Methyl-2,4-pentandioneC6H10O2
  1101 Ethyl-(E)-2-butenoateC6H10O2
  1102 1,1-Dimethoxy-2-butene C6H12O2
  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 acetateC6H12O2


ΔHf: -72.4 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
1,1-Dimethoxy-2-butene
 H=-72.4 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.41183122 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.41456817 +1  115.1527755 +1    0.0000000 +0     2     1     0
  O     1.41506754 +1  109.6745175 +1  -61.3834206 +1     3     2     1
  C     1.41291091 +1  115.2268400 +1  108.1748302 +1     4     3     2
  C     1.50139559 +1  104.6814381 +1 -113.5730777 +1     3     2     4
  C     1.33505317 +1  121.6268080 +1  -43.8472201 +1     6     3     2
  C     1.48794340 +1  123.0959266 +1 -179.8826329 +1     7     6     3
  H     1.09333398 +1  111.1726026 +1  -59.7818668 +1     1     2     3
  H     1.09515919 +1  110.6422718 +1  124.4376021 +1     1     2     9
  H     1.09814542 +1  102.8751018 +1  117.3228518 +1     1     2    10
  H     1.11003979 +1  109.7659235 +1 -122.8956178 +1     3     2     6
  H     2.29893741 +1  103.1072556 +1  -80.2189689 +1    10     1     2
  H     1.09485050 +1  110.7097808 +1   63.4011381 +1     5     4     3
  H     1.09878529 +1  102.8163378 +1  117.5119467 +1     5     4    14
  H     1.08697564 +1  114.5881845 +1  178.7418136 +1     6     3     7
  H     1.09205970 +1  121.6506691 +1 -179.5913547 +1     7     6     8
  H     1.09838861 +1  113.0086592 +1    2.4045832 +1     8     7     6
  H     1.10125139 +1  110.7251590 +1 -120.0300519 +1     8     7    18
  H     1.09958347 +1  111.2480374 +1 -119.1279694 +1     8     7    19