PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

ethyl 3-methylbutanoate   1147 Ethyl 3-methylbutanoate

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  1137 Ethyl (Z)-3-pentenoateC7H12O2
  1138 Ethyl 4-pentenoateC7H12O2
  1139 Ethyl trans-2-pentenoateC7H12O2
  1140 HeptanolactoneC7H12O2
  1141 Isopropyl 2-butenoateC7H12O2
  1142 Propyl (E)-2-butenoateC7H12O2
  1143 (2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxaneC7H14O2
  1144 1,1-DimethoxycyclopentaneC7H14O2
  1145 1,1-Dimethylpropyl acetateC7H14O2
  1146 Ethyl 2-methylbutanoateC7H14O2
  1147 Ethyl 3-methylbutanoate C7H14O2
  1148 Ethyl pentanoateC7H14O2
  1149 Methyl 3,3-dimethylbutanoateC7H14O2
  1150 Methyl hexanoateC7H14O2
  1151 1,3-DiethoxypropaneC7H16O2
  1152 1,7-HeptanediolC7H16O2
  1153 m-Methylbenzoic acidC8H8O2
  1154 Methyl benzoateC8H8O2
  1155 o-Methylbenzoic acidC8H8O2
  1156 p-Methylbenzoic acidC8H8O2
  1157 1,3-Dioxolane-2-phenylC9H10O2


ΔHf: -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