PM7 Accuracy

1,1-dimethoxy-2-butene   1106 1,1-Dimethoxy-2-butene

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    #  Species Formula
  1096 p-Benzoquinone (Geo)C6H4O2
  1097 1,2-BenzenediolC6H6O2
  1098 HydroquinoneC6H6O2
  1099 ResorcinolC6H6O2
  1100 1,3-CyclohexanedioneC6H8O2
  1101 1,4-CyclohexanedioneC6H8O2
  1102 2,4-HexanedioneC6H10O2
  1103 2-OxepanoneC6H10O2
  1104 3-Methyl-2,4-pentandioneC6H10O2
  1105 Ethyl-(E)-2-butenoateC6H10O2
  1106 1,1-Dimethoxy-2-butene C6H12O2
  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 acetateC6H12O2


DHf: -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