Accuracy

1,4 butandiol   1084 1,4 Butandiol

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    #  Species Formula
  1074 2-Butenoic acidC4H6O2
  1075 2-Methyl-2-propenic acidC4H6O2
  1076 DiacetylC4H6O2
  1077 gamma ButyrolactoneC4H6O2
  1078 Methyl 2-propenoateC4H6O2
  1079 1,1 Dimethoxy etheneC4H8O2
  1080 1,3 DioxanC4H8O2
  1081 1,4-DioxaneC4H8O2
  1082 Ethyl acetateC4H8O2
  1083 1,2-DimethoxyethaneC4H10O2
  1084 1,4 Butandiol C4H10O2
  1085 Diethyl peroxideC4H10O2
  1086 Dimethyl acetalC4H10O2
  1087 AcetylacetoneC5H8O2
  1088 Ethyl propionateC5H10O2
  1089 Isopropyl acetateC5H10O2
  1090 1,5 PentandiolC5H12O2
  1091 p-BenzoquinoneC6H4O2
  1092 p-Benzoquinone (Geo)C6H4O2
  1093 1,2-BenzenediolC6H6O2
  1094 HydroquinoneC6H6O2


ΔHf: -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