Accuracy

isopropyl acetate   1089 Isopropyl acetate

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    #  Species Formula
  1079 1,1 Dimethoxy etheneC4H8O2
  1080 1,3 DioxanC4H8O2
  1081 1,4-DioxaneC4H8O2
  1082 Ethyl acetateC4H8O2
  1083 1,2-DimethoxyethaneC4H10O2
  1084 1,4 ButandiolC4H10O2
  1085 Diethyl peroxideC4H10O2
  1086 Dimethyl acetalC4H10O2
  1087 AcetylacetoneC5H8O2
  1088 Ethyl propionateC5H10O2
  1089 Isopropyl acetate C5H10O2
  1090 1,5 PentandiolC5H12O2
  1091 p-BenzoquinoneC6H4O2
  1092 p-Benzoquinone (Geo)C6H4O2
  1093 1,2-BenzenediolC6H6O2
  1094 HydroquinoneC6H6O2
  1095 ResorcinolC6H6O2
  1096 1,3-CyclohexanedioneC6H8O2
  1097 1,4-CyclohexanedioneC6H8O2
  1098 2,4-HexanedioneC6H10O2
  1099 2-OxepanoneC6H10O2


ΔHf: -115.1 kcal/mol,     REF: Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
  
 PM7
Isopropyl acetate
 H=-115.1 HR=G3-99
  C     0.00917035 +1  -0.01640056 +1   0.01312171 +1
  C     1.31642752 +1  -0.69958833 +1   0.23485759 +1
  O     1.99092741 +1  -0.78515856 +1  -0.93374925 +1
  C     3.28092464 +1  -1.42720808 +1  -0.92450572 +1
  C     3.06811994 +1  -2.93520911 +1  -0.96332656 +1
  C     3.94078475 +1  -0.88948202 +1  -2.19080419 +1
  O     1.75109681 +1  -1.12296616 +1   1.27555632 +1
  H    -0.08749991 +1   0.85607302 +1   0.67826658 +1
  H    -0.11647024 +1   0.33125057 +1  -1.02374075 +1
  H    -0.82415196 +1  -0.69903640 +1   0.24283233 +1
  H     3.82574542 +1  -1.11312258 +1  -0.00550347 +1
  H     2.57796324 +1  -3.28548873 +1  -0.04357472 +1
  H     2.43186596 +1  -3.22988151 +1  -1.80611532 +1
  H     4.01939281 +1  -3.47004523 +1  -1.05545713 +1
  H     3.35059342 +1  -1.13525904 +1  -3.08294791 +1
  H     4.02739671 +1   0.20378042 +1  -2.15688701 +1
  H     4.94371049 +1  -1.30846712 +1  -2.32177287 +1