Accuracy

1,10-decanediol   1184 1,10-Decanediol

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    #  Species Formula
  1174 2,4,5-Trimethylbenzoic acidC10H12O2
  1175 2,4,6-Trimethylbenzoic acidC10H12O2
  1176 2-Isopropyl benzoic acidC10H12O2
  1177 2-Methyl-2-phenyl-1,3-dioxolaneC10H12O2
  1178 3,4,5-Trimethylbenzoic acidC10H12O2
  1179 3-Isopropyl benzoic acidC10H12O2
  1180 4-Isopropyl benzoic acidC10H12O2
  1181 2-Isopropyl-6-methyl-pyrocatecholC10H14O2
  1182 Cyclohexyl butanoateC10H18O2
  1183 Ethyl octanoateC10H20O2
  1184 1,10-Decanediol C10H22O2
  1185 1-Naphthoic acidC11H8O2
  1186 Isonaphthoic acidC11H8O2
  1187 2,3,4,5-Tetramethylbenzoic acidC11H14O2
  1188 2,3,4,6-Tetramethylbenzoic acidC11H14O2
  1189 2,3,5,6-Tetramethylbenzoic acidC11H14O2
  1190 p-tert-Butyl benzoic acidC11H14O2
  1191 Oxacyclododecan-2-oneC11H20O2
  1192 Ethyl nonanoateC11H22O2
  1193 1,1-DibutoxypropaneC11H24O2
  1194 5,5-Dimethyl-2-phenyl-1,3-dioxaneC12H16O2


ΔHf: -125.0 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
1,10-Decanediol
 H=-125.0 HR=NIST
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.42143330 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53097760 +1  104.6106286 +1    0.0000000 +0     2     1     0
  C     1.53009248 +1  110.5297829 +1  179.9053286 +1     3     2     1
  C     1.53435112 +1  110.5107145 +1  179.9996179 +1     4     3     2
  C     1.53379857 +1  110.6855849 +1  179.9147206 +1     5     4     3
  C     1.53391224 +1  110.6790717 +1  179.9916653 +1     6     5     4
  C     1.53382452 +1  110.6733755 +1  179.9183219 +1     7     6     5
  C     1.53430725 +1  110.6935987 +1  179.9832048 +1     8     7     6
  C     1.53038500 +1  110.4947607 +1  179.9122662 +1     9     8     7
  C     1.53060813 +1  110.5423720 +1  179.9645179 +1    10     9     8
  O     1.42217241 +1  104.4812714 +1  179.8368453 +1    11    10     9
  H     0.97441327 +1  110.4390337 +1 -179.9998386 +1     1     2     3
  H     1.10383501 +1  108.9706347 +1 -120.0082693 +1     2     1     3
  H     1.10386914 +1  108.9658881 +1 -119.9364944 +1     2     1    14
  H     1.10734492 +1  109.5017278 +1  122.6315749 +1     3     2     4
  H     1.10748041 +1  109.4867231 +1  114.7823089 +1     3     2    16
  H     1.10643164 +1  110.2132143 +1 -121.7037322 +1     4     3     5
  H     1.10650675 +1  110.2091267 +1 -116.6370133 +1     4     3    18
  H     1.10610890 +1  110.0141027 +1  121.9004089 +1     5     4     6
  H     1.10621788 +1  110.0091914 +1  116.2346277 +1     5     4    20
  H     1.10593575 +1  110.0490929 +1 -121.8688090 +1     6     5     7
  H     1.10602126 +1  110.0428179 +1 -116.3094488 +1     6     5    22
  H     1.10589771 +1  109.9997557 +1  121.8923025 +1     7     6     8
  H     1.10599455 +1  109.9976420 +1  116.2537096 +1     7     6    24
  H     1.10614006 +1  110.0441490 +1 -121.8883646 +1     8     7     9
  H     1.10623874 +1  110.0360271 +1 -116.2711132 +1     8     7    26
  H     1.10634336 +1  109.8718655 +1  121.8906462 +1     9     8    10
  H     1.10643328 +1  109.8709403 +1  116.2506585 +1     9     8    28
  H     1.10731545 +1  110.9463021 +1 -121.7838964 +1    10     9    11
  H     1.10750051 +1  110.9368422 +1 -116.5018725 +1    10     9    30
  H     1.10374025 +1  112.1174467 +1  117.8060990 +1    11    10    12
  H     1.10355874 +1  112.1550840 +1  124.3600553 +1    11    10    32
  H     0.97436408 +1  110.4615590 +1  179.9429225 +1    12    11    10