PM7 Accuracy

3-(2-furanyl)-2-propenal   1124 3-(2-Furanyl)-2-propenal

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    #  Species Formula
  1114 Methyl 3-methylbutanoateC6H12O2
  1115 Methyl pentanoateC6H12O2
  1116 t-Butyl acetateC6H12O2
  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-propenal C7H6O2
  1125 Benzoic acidC7H6O2
  1126 Phenyl formateC7H6O2
  1127 TropoloneC7H6O2
  1128 3-Methyl-1,2-benzenediolC7H8O2
  1129 4-Methyl 1,2-BenzenediolC7H8O2
  1130 Ethyl 2-methylene-3-butenoateC7H10O2
  1131 Ethyl 2-pentynoateC7H10O2
  1132 Ethyl 3-pentynoateC7H10O2
  1133 Ethyl 4-pentynoateC7H10O2
  1134 3,5-HeptanedioneC7H12O2


DHf: -25.3 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
3-(2-Furanyl)-2-propenal
 H=-25.3 HR=NIST
  O     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.20827347  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.47686168  1  121.2335944  1    0.0000000  0     2     1     0
  C     1.34109062  1  121.8435088  1  179.8936918  1     3     2     1
  C     1.43488898  1  122.7168767  1  179.9916308  1     4     3     2
  C     1.37468192  1  136.1373043  1   -0.0457366  1     5     4     3
  C     1.43758181  1  106.6427817  1 -179.9903144  1     6     5     4
  C     1.36996073  1  106.3532686  1    0.0037550  1     7     6     5
  O     1.39449233  1  114.0905517  1  179.9908526  1     5     4     6
  H     1.09795798  1  120.5322992  1  179.9998976  1     2     1     3
  H     1.09090329  1  115.1765364  1 -179.9915894  1     3     2     4
  H     1.09795118  1  121.9509885  1  179.9927436  1     4     3     5
  H     1.07087307  1  128.0039435  1  179.9965613  1     6     5     7
  H     1.06996886  1  125.2825419  1  179.9983120  1     7     6     8
  H     1.06609365  1  135.7373189  1  179.9995197  1     8     7     6