PM7 Accuracy

ethyl 3-methylbutanoate   1149 Ethyl 3-methylbutanoate

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    #  Species Formula
  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 acetateC7H14O2
  1148 Ethyl 2-methylbutanoateC7H14O2
  1149 Ethyl 3-methylbutanoate C7H14O2
  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
  1158 p-Methylbenzoic acidC8H8O2
  1159 1,3-Dioxolane-2-phenylC9H10O2


DHf: -126.0 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
Ethyl 3-methylbutanoate
 H=-126.0 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52025186  1    0.0000000  0    0.0000000  0     1     0     0
  O     1.42762443  1  109.9259604  1    0.0000000  0     2     1     0
  C     1.35798079  1  117.6365329  1   76.8664339  1     3     2     1
  C     1.49823126  1  109.1667239  1 -178.7286404  1     4     3     2
  C     1.54038919  1  110.2830424  1  149.3313470  1     5     4     3
  C     1.53201986  1  110.3990719  1  -68.8132505  1     6     5     4
  C     1.53200376  1  109.4815177  1 -121.6993948  1     6     5     7
  O     1.20358011  1  122.5769163  1 -178.5759946  1     4     3     5
  H     1.09670430  1  111.3313556  1   51.4274136  1     1     2     3
  H     1.09977846  1  110.9804239  1 -119.5797244  1     1     2    10
  H     1.09535245  1  111.4337452  1 -119.8089855  1     1     2    11
  H     1.10611517  1  112.7041725  1 -112.5277564  1     2     1     3
  H     1.10481630  1  112.3677950  1 -125.1120421  1     2     1    13
  H     1.11080952  1  108.8180747  1  121.3197464  1     5     4     6
  H     1.10975104  1  111.0589876  1  115.6340546  1     5     4    15
  H     1.12013484  1  108.7033033  1 -119.1177009  1     6     5     8
  H     1.09464080  1  111.8644788  1  -60.3791599  1     7     6     5
  H     1.09703372  1  111.1653781  1  120.5804698  1     7     6    18
  H     1.09585239  1  111.1511625  1  119.1887283  1     7     6    19
  H     1.09530465  1  111.6590043  1   59.9994654  1     8     6     5
  H     1.09522137  1  111.6036772  1 -120.7368299  1     8     6    21
  H     1.09623068  1  110.9634127  1 -119.5981326  1     8     6    22