Accuracy

1,5 pentandiol   1090 1,5 Pentandiol

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    #  Species Formula
  1080 1,3 DioxanC4H8O2
  1081 1,4-DioxaneC4H8O2
  1082 Ethyl acetateC4H8O2
  1083 1,2-DimethoxyethaneC4H10O2
  1084 1,4 ButandiolC4H10O2
  1085 Diethyl peroxideC4H10O2
  1086 Dimethyl acetalC4H10O2
  1087 AcetylacetoneC5H8O2
  1088 Ethyl propionateC5H10O2
  1089 Isopropyl acetateC5H10O2
  1090 1,5 Pentandiol C5H12O2
  1091 p-BenzoquinoneC6H4O2
  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


ΔHf: -105.6 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
1,5 Pentandiol
 H=-105.6 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.53163906 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53035733 +1  110.4851813 +1    0.0000000 +0     2     1     0
  C     1.53076266 +1  110.3634464 +1  179.8848357 +1     3     2     1
  C     1.53108698 +1  110.4794270 +1  179.9592872 +1     4     3     2
  O     1.42124671 +1  104.4392649 +1 -179.9210675 +1     1     2     3
  O     1.42130877 +1  104.4767602 +1  179.8036407 +1     5     4     3
  H     1.10377934 +1  112.1497866 +1  117.8108875 +1     1     2     6
  H     1.10356134 +1  112.1744479 +1  124.3444115 +1     1     2     8
  H     1.10773366 +1  109.5212929 +1  122.6730246 +1     2     1     3
  H     1.10784284 +1  109.4968341 +1  114.7394842 +1     2     1    10
  H     1.10692542 +1  110.0523293 +1  121.7380759 +1     3     2     4
  H     1.10700630 +1  110.0599663 +1  116.5724217 +1     3     2    12
  H     1.10769458 +1  110.9637546 +1  121.8104784 +1     4     3     5
  H     1.10778509 +1  110.9445444 +1  116.4514046 +1     4     3    14
  H     1.10384287 +1  112.1327822 +1  117.8088001 +1     5     4     7
  H     1.10365830 +1  112.1766976 +1  124.3327408 +1     5     4    16
  H     0.97465923 +1  110.4975303 +1  179.9029116 +1     6     1     2
  H     0.97468091 +1  110.4937248 +1  179.8924292 +1     7     5     4