Accuracy

butyl 2-propenoate   1133 Butyl 2-propenoate

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  1123 TropoloneC7H6O2
  1124 3-Methyl-1,2-benzenediolC7H8O2
  1125 4-Methyl 1,2-BenzenediolC7H8O2
  1126 Ethyl 2-methylene-3-butenoateC7H10O2
  1127 Ethyl 2-pentynoateC7H10O2
  1128 Ethyl 3-pentynoateC7H10O2
  1129 Ethyl 4-pentynoateC7H10O2
  1130 3,5-HeptanedioneC7H12O2
  1131 3-Ethyl-2,4-pentanedioneC7H12O2
  1132 5-Methyl-2,4-hexanedioneC7H12O2
  1133 Butyl 2-propenoate C7H12O2
  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-dioxaneC7H14O2
  1142 1,1-DimethoxycyclopentaneC7H14O2
  1143 1,1-Dimethylpropyl acetateC7H14O2


ΔHf: -89.7 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
Butyl 2-propenoate
 H=-89.7 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.33331295 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.47301120 +1  120.1245782 +1    0.0000000 +0     2     1     0
  O     1.35655177 +1  109.8732919 +1 -179.9249481 +1     3     2     1
  C     1.43473345 +1  116.0916134 +1 -179.9711411 +1     4     3     2
  C     1.52733488 +1  104.0028188 +1 -179.9694871 +1     5     4     3
  C     1.53207818 +1  110.0361625 +1 -179.8408211 +1     6     5     4
  C     1.52815414 +1  110.7141969 +1 -179.9327399 +1     7     6     5
  O     1.20642498 +1  127.9686198 +1 -179.9912274 +1     3     2     4
  H     1.08628090 +1  123.1842224 +1   -0.0009331 +1     1     2     3
  H     1.08204089 +1  123.4226983 +1 -179.9999956 +1     1     2    10
  H     1.09003985 +1  123.7785300 +1 -179.9971543 +1     2     1     3
  H     1.10400916 +1  108.6403594 +1 -120.5699178 +1     5     4     6
  H     1.10405866 +1  108.6227304 +1 -118.8611405 +1     5     4    13
  H     1.10727854 +1  110.0039378 +1  122.2714891 +1     6     5     7
  H     1.10732826 +1  109.9868542 +1  115.5255776 +1     6     5    15
  H     1.10729734 +1  110.1485905 +1 -121.7884965 +1     7     6     8
  H     1.10733744 +1  110.1428426 +1 -116.4742824 +1     7     6    17
  H     1.09588579 +1  111.5390788 +1  -59.9799789 +1     8     7     6
  H     1.09588152 +1  111.5269084 +1  120.1829269 +1     8     7    19
  H     1.09594597 +1  111.2202909 +1  119.8991381 +1     8     7    20