Accuracy

3-(2-furanyl)-2-propenal   1120 3-(2-Furanyl)-2-propenal

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    #  Species Formula
  1110 Methyl 3-methylbutanoateC6H12O2
  1111 Methyl pentanoateC6H12O2
  1112 t-Butyl acetateC6H12O2
  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-propenal C7H6O2
  1121 Benzoic acidC7H6O2
  1122 Phenyl formateC7H6O2
  1123 TropoloneC7H6O2
  1124 3-Methyl-1,2-benzenediolC7H8O2
  1125 4-Methyl 1,2-BenzenediolC7H8O2
  1126 Ethyl 2-methylene-3-butenoateC7H10O2
  1127 Ethyl 2-pentynoateC7H10O2
  1128 Ethyl 3-pentynoateC7H10O2
  1129 Ethyl 4-pentynoateC7H10O2
  1130 3,5-HeptanedioneC7H12O2


ΔHf: -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