Accuracy

(2a,4a,6b)-2,4,6-trimethyl-1,3-dioxane   1141 (2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxane

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    #  Species Formula
  1131 3-Ethyl-2,4-pentanedioneC7H12O2
  1132 5-Methyl-2,4-hexanedioneC7H12O2
  1133 Butyl 2-propenoateC7H12O2
  1134 Ethyl (Z)-2-pentenoateC7H12O2
  1135 Ethyl (Z)-3-pentenoateC7H12O2
  1136 Ethyl 4-pentenoateC7H12O2
  1137 Ethyl trans-2-pentenoateC7H12O2
  1138 HeptanolactoneC7H12O2
  1139 Isopropyl 2-butenoateC7H12O2
  1140 Propyl (E)-2-butenoateC7H12O2
  1141 (2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxane C7H14O2
  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-HeptanediolC7H16O2
  1151 m-Methylbenzoic acidC8H8O2


ΔHf: -106.8 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
(2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxane
 H=-106.8 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52686488 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53441273 +1  112.2502717 +1    0.0000000 +0     2     1     0
  C     1.53378710 +1  108.5773439 +1 -168.8296162 +1     3     2     1
  O     1.42179858 +1  109.3990994 +1   53.8532999 +1     4     3     2
  C     1.41167600 +1  114.0088556 +1  -56.2256690 +1     5     4     3
  O     1.42151722 +1  104.0090190 +1 -118.1957006 +1     2     1     3
  C     1.52634988 +1  112.3049176 +1  115.0265220 +1     4     3     5
  C     1.52234040 +1  105.5088563 +1  170.9374284 +1     6     5     4
  H     1.09743539 +1  110.7931976 +1 -179.0422575 +1     1     2     3
  H     1.09841176 +1  110.8161901 +1 -118.1685969 +1     1     2    10
  H     1.09330771 +1  111.6150861 +1 -120.9056678 +1     1     2    11
  H     1.11333243 +1  111.4136458 +1 -116.1508120 +1     2     1     7
  H     1.10064611 +1  111.3133297 +1 -123.1098388 +1     3     2     4
  H     1.10817100 +1  109.3948792 +1 -117.3816091 +1     3     2    14
  H     1.11334679 +1  111.2752086 +1  125.6999965 +1     4     3     8
  H     1.11014205 +1  109.4323818 +1  124.4189123 +1     6     5     9
  H     1.09850445 +1  110.8438619 +1  -62.1131775 +1     8     4     3
  H     1.09752948 +1  110.7897617 +1 -118.0924124 +1     8     4    18
  H     1.09333649 +1  111.6042371 +1 -121.0169283 +1     8     4    19
  H     1.09564899 +1  110.9724814 +1 -179.5902363 +1     9     6     5
  H     1.10011924 +1  110.3389465 +1  119.2103369 +1     9     6    21
  H     1.09586362 +1  110.9476704 +1  119.1402440 +1     9     6    22