PM7 Accuracy

methyl pentanoate   1115 Methyl pentanoate

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

   

    #  Species Formula
  1105 Ethyl-(E)-2-butenoateC6H10O2
  1106 1,1-Dimethoxy-2-buteneC6H12O2
  1107 4-Hydroxy-4-methylpentan-2-oneC6H12O2
  1108 5,5-Dimethyl-1,3-dioxaneC6H12O2
  1109 cis-2,4-Dimethyl-1,3-dioxaneC6H12O2
  1110 Ethyl butanoateC6H12O2
  1111 Hexanoic acidC6H12O2
  1112 Methyl 2-methylbutanoateC6H12O2
  1113 Methyl 2,2-dimethyl-propanoateC6H12O2
  1114 Methyl 3-methylbutanoateC6H12O2
  1115 Methyl pentanoate C6H12O2
  1116 t-Butyl acetateC6H12O2
  1117 trans 4,5-Dimethyl-1,3-dioxaneC6H12O2
  1118 1,1-Diethoxy ethaneC6H14O2
  1119 1,1-Dimethoxy-butaneC6H14O2
  1120 1,2-Diethoxy ethaneC6H14O2
  1121 1,6-HexanediolC6H14O2
  1122 2,3-Dimethyl-2,3-butanediolC6H14O2
  1123 DihydoxyphenylboraneH7BC6O2
  1124 3-(2-Furanyl)-2-propenalC7H6O2
  1125 Benzoic acidC7H6O2


DHf: -112.7 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
Methyl pentanoate
 H=-112.7 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52893864  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53285672  1  110.4651563  1    0.0000000  0     2     1     0
  C     1.53128045  1  110.8446012  1 -179.9951726  1     3     2     1
  C     1.49775007  1  109.9760853  1  179.9996314  1     4     3     2
  O     1.36156490  1  109.0789214  1  179.6648898  1     5     4     3
  C     1.42261324  1  116.1543630  1  179.8961060  1     6     5     4
  O     1.20229254  1  128.6713937  1  179.9918343  1     5     4     6
  H     1.09602413  1  111.5154299  1   60.1775982  1     1     2     3
  H     1.09603872  1  111.5235234  1 -120.1317331  1     1     2     9
  H     1.09542422  1  111.2713317  1 -119.9332717  1     1     2    10
  H     1.10643680  1  109.9080702  1  121.9279771  1     2     1     3
  H     1.10650676  1  109.8918156  1  116.2064313  1     2     1    12
  H     1.10851030  1  110.3108713  1  122.2475311  1     3     2     4
  H     1.10849205  1  110.3279713  1  115.5341619  1     3     2    14
  H     1.11101886  1  110.8633895  1  121.8973896  1     4     3     5
  H     1.11117719  1  110.8296264  1  116.3713368  1     4     3    16
  H     1.09542198  1  110.1707223  1  -61.8162141  1     7     6     5
  H     1.09544916  1  110.3078985  1  121.9699506  1     7     6    18
  H     1.09605729  1  103.1712894  1  119.0465432  1     7     6    19