PM7 Accuracy

(2a,4a,6b)-2,4,6-trimethyl-1,3-dioxane   1145 (2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxane

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    #  Species Formula
  1135 3-Ethyl-2,4-pentanedioneC7H12O2
  1136 5-Methyl-2,4-hexanedioneC7H12O2
  1137 Butyl 2-propenoateC7H12O2
  1138 Ethyl (Z)-2-pentenoateC7H12O2
  1139 Ethyl (Z)-3-pentenoateC7H12O2
  1140 Ethyl 4-pentenoateC7H12O2
  1141 Ethyl trans-2-pentenoateC7H12O2
  1142 HeptanolactoneC7H12O2
  1143 Isopropyl 2-butenoateC7H12O2
  1144 Propyl (E)-2-butenoateC7H12O2
  1145 (2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxane C7H14O2
  1146 1,1-DimethoxycyclopentaneC7H14O2
  1147 1,1-Dimethylpropyl acetateC7H14O2
  1148 Ethyl 2-methylbutanoateC7H14O2
  1149 Ethyl 3-methylbutanoateC7H14O2
  1150 Ethyl pentanoateC7H14O2
  1151 Methyl 3,3-dimethylbutanoateC7H14O2
  1152 Methyl hexanoateC7H14O2
  1153 1,3-DiethoxypropaneC7H16O2
  1154 1,7-HeptanediolC7H16O2
  1155 m-Methylbenzoic acidC8H8O2


DHf: -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