Accuracy

1,7-heptanediol   1150 1,7-Heptanediol

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  1140 Propyl (E)-2-butenoateC7H12O2
  1141 (2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxaneC7H14O2
  1142 1,1-DimethoxycyclopentaneC7H14O2
  1143 1,1-Dimethylpropyl acetateC7H14O2
  1144 Ethyl 2-methylbutanoateC7H14O2
  1145 Ethyl 3-methylbutanoateC7H14O2
  1146 Ethyl pentanoateC7H14O2
  1147 Methyl 3,3-dimethylbutanoateC7H14O2
  1148 Methyl hexanoateC7H14O2
  1149 1,3-DiethoxypropaneC7H16O2
  1150 1,7-Heptanediol C7H16O2
  1151 m-Methylbenzoic acidC8H8O2
  1152 Methyl benzoateC8H8O2
  1153 o-Methylbenzoic acidC8H8O2
  1154 p-Methylbenzoic acidC8H8O2
  1155 1,3-Dioxolane-2-phenylC9H10O2
  1156 2,3-Dimethylbenzoic acidC9H10O2
  1157 2,4-Dimethylbenzoic acidC9H10O2
  1158 2,5-Dimethylbenzoic acidC9H10O2
  1159 2,6-Dimethylbenzoic acidC9H10O2
  1160 2-Ethylbenzoic acidC9H10O2


ΔHf: -114.1 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
1,7-Heptanediol
 H=-114.1 HR=NIST
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.42124763 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53101744 +1  104.6107808 +1    0.0000000 +0     2     1     0
  C     1.53005076 +1  110.5439638 +1 -179.9133218 +1     3     2     1
  C     1.53426125 +1  110.5053818 +1 -179.8814102 +1     4     3     2
  C     1.53416471 +1  110.6886849 +1 -179.9068577 +1     5     4     3
  C     1.53032737 +1  110.4926552 +1 -179.8705470 +1     6     5     4
  C     1.53065657 +1  110.5558024 +1 -179.9164394 +1     7     6     5
  O     1.42186821 +1  104.4740148 +1 -179.8668251 +1     8     7     6
  H     0.97453505 +1  110.4289634 +1 -179.9743033 +1     1     2     3
  H     1.10380484 +1  108.9743464 +1  120.0412885 +1     2     1     3
  H     1.10383470 +1  108.9504069 +1  119.9250717 +1     2     1    11
  H     1.10756240 +1  109.4910541 +1 -122.6677072 +1     3     2     4
  H     1.10765609 +1  109.4708172 +1 -114.7460208 +1     3     2    13
  H     1.10638363 +1  110.1869766 +1  121.7353744 +1     4     3     5
  H     1.10642939 +1  110.1690647 +1  116.5968125 +1     4     3    15
  H     1.10649132 +1  110.0389526 +1 -121.9290680 +1     5     4     6
  H     1.10657846 +1  110.0216029 +1 -116.2098784 +1     5     4    17
  H     1.10635057 +1  109.9156799 +1  121.8882588 +1     6     5     7
  H     1.10638209 +1  109.9006237 +1  116.2901187 +1     6     5    19
  H     1.10754156 +1  110.9589114 +1 -121.7947875 +1     7     6     8
  H     1.10763954 +1  110.9423494 +1 -116.4856112 +1     7     6    21
  H     1.10371982 +1  112.1487552 +1  117.8187817 +1     8     7     9
  H     1.10355937 +1  112.1565322 +1  124.3584364 +1     8     7    23
  H     0.97448121 +1  110.4483585 +1  179.9216168 +1     9     8     7