PM7 Accuracy

1,4 butandiol   1088 1,4 Butandiol

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    #  Species Formula
  1078 2-Butenoic acidC4H6O2
  1079 2-Methyl-2-propenic acidC4H6O2
  1080 DiacetylC4H6O2
  1081 gamma ButyrolactoneC4H6O2
  1082 Methyl 2-propenoateC4H6O2
  1083 1,1 Dimethoxy etheneC4H8O2
  1084 1,3 DioxanC4H8O2
  1085 1,4-DioxaneC4H8O2
  1086 Ethyl acetateC4H8O2
  1087 1,2-DimethoxyethaneC4H10O2
  1088 1,4 Butandiol C4H10O2
  1089 Diethyl peroxideC4H10O2
  1090 Dimethyl acetalC4H10O2
  1091 AcetylacetoneC5H8O2
  1092 Ethyl propionateC5H10O2
  1093 Isopropyl acetateC5H10O2
  1094 1,5 PentandiolC5H12O2
  1095 p-BenzoquinoneC6H4O2
  1096 p-Benzoquinone (Geo)C6H4O2
  1097 1,2-BenzenediolC6H6O2
  1098 HydroquinoneC6H6O2


DHf: -101.8 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
1,4 Butandiol
 H=-101.8 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.53207852  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.52643137  1  110.3471052  1    0.0000000  0     2     1     0
  C     1.53166039  1  110.3332357  1 -179.9462193  1     3     2     1
  O     1.42143132  1  104.4024021  1 -179.8450895  1     4     3     2
  O     1.42136075  1  104.3799177  1 -179.9188540  1     1     2     3
  H     1.10400478  1  112.1037956  1  117.7935474  1     1     2     6
  H     1.10377612  1  112.1288130  1  124.3708794  1     1     2     7
  H     1.10790822  1  109.3332138  1  122.6792576  1     2     1     3
  H     1.10800576  1  109.3076016  1  114.7304099  1     2     1     9
  H     1.10784011  1  111.1456607  1  121.5901355  1     3     2     4
  H     1.10802885  1  111.1419975  1  116.8912462  1     3     2    11
  H     1.10403955  1  112.0946535  1 -117.7780124  1     4     3     5
  H     1.10382564  1  112.1317770  1 -124.3643461  1     4     3    13
  H     0.97473365  1  110.4818816  1 -179.9287057  1     5     4     3
  H     0.97474493  1  110.4781945  1  179.8843400  1     6     1     2