PM7 Accuracy

1,1-dimethylpropyl acetate   1147 1,1-Dimethylpropyl acetate

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    #  Species Formula
  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-dioxaneC7H14O2
  1146 1,1-DimethoxycyclopentaneC7H14O2
  1147 1,1-Dimethylpropyl acetate C7H14O2
  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
  1156 Methyl benzoateC8H8O2
  1157 o-Methylbenzoic acidC8H8O2


DHf: -128.8 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
1,1-Dimethylpropyl acetate
 H=-128.8 HR=NIST
  C    -0.02043034  1  -0.04215313  1   0.11262952  1
  C     1.50207144  1   0.00834984  1   0.07543576  1
  C     2.05562760  1   1.45114993  1   0.10993618  1
  C     1.67278586  1   2.26128456  1  -1.12288597  1
  C     1.73524486  1   2.17745890  1   1.41079360  1
  O     3.47356408  1   1.16750347  1   0.06545824  1
  C     4.39520993  1   2.14916980  1   0.07722670  1
  O     4.13801855  1   3.32512351  1   0.12300333  1
  C     5.75963435  1   1.53973052  1   0.02529838  1
  H    -0.46665507  1   0.47375734  1  -0.74522519  1
  H    -0.42174088  1   0.41619851  1   1.02362797  1
  H    -0.37346242  1  -1.08060437  1   0.08784210  1
  H     1.88127172  1  -0.50023951  1  -0.83316120  1
  H     1.92656860  1  -0.55984025  1   0.92679700  1
  H     2.13390661  1   3.26043112  1  -1.10261249  1
  H     2.00433847  1   1.76953412  1  -2.04412555  1
  H     0.58930460  1   2.40564512  1  -1.18628496  1
  H     2.19323913  1   3.17807097  1   1.43236373  1
  H     2.11435836  1   1.62825775  1   2.27956278  1
  H     0.65624605  1   2.31230981  1   1.53873224  1
  H     5.73180336  1   0.44108116  1  -0.03223953  1
  H     6.33671814  1   1.81697618  1   0.92097113  1
  H     6.31195262  1   1.91131539  1  -0.85163403  1