PM7 Accuracy

butyl 2-propenoate   1137 Butyl 2-propenoate

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

   

    #  Species Formula
  1127 TropoloneC7H6O2
  1128 3-Methyl-1,2-benzenediolC7H8O2
  1129 4-Methyl 1,2-BenzenediolC7H8O2
  1130 Ethyl 2-methylene-3-butenoateC7H10O2
  1131 Ethyl 2-pentynoateC7H10O2
  1132 Ethyl 3-pentynoateC7H10O2
  1133 Ethyl 4-pentynoateC7H10O2
  1134 3,5-HeptanedioneC7H12O2
  1135 3-Ethyl-2,4-pentanedioneC7H12O2
  1136 5-Methyl-2,4-hexanedioneC7H12O2
  1137 Butyl 2-propenoate C7H12O2
  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 acetateC7H14O2


DHf: -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