PM7 Accuracy

diisobutyl sulfide   2107 Diisobutyl sulfide

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

   

    #  Species Formula
  2097 2-Methyl-2-pentanethiolC6H14S
  2098 Butyl ethyl sulfideC6H14S
  2099 Methyl pentyl sulfideC6H14S
  2100 Methyl phenyl sulfideC7H8S
  2101 ToluenethiolC7H8S
  2102 3(tert-Butyl)-1-propeneC7H14S
  2103 1-HeptanethiolC7H16S
  2104 Benzyl methyl sulfideC8H10S
  2105 Ethyl phenyl sulfideC8H10S
  2106 Di-tert-butyl sulfideC8H18S
  2107 Diisobutyl sulfide C8H18S
  2108 Diphenyl sulfideC12H10S
  2109 Sulfur nitride (Geo)NS
  2110 Sulfur nitrideNS
  2111 Hydrogen isothiocyanateHCNS
  2112 Methyl isothiocyanate (Geo)C2H3NS
  2113 Methyl isothiocyanateC2H3NS
  2114 Methyl thiocyanateC2H3NS
  2115 EthanethioamideC2H5NS
  2116 4-MethylthiazoleC4H5NS
  2117 BenzothiazoleC7H5NS


DHf: -42.9 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
Diisobutyl sulfide
 H=-42.9 HR=NIST
  C    -0.01222257  1   0.01067180  1   0.02343983  1
  C     1.50628273  1   0.20008423  1  -0.06377787  1
  C     1.88039806  1   1.68730562  1  -0.11297165  1
  S     1.58093617  1   2.35437462  1  -1.80234542  1
  C     1.86667416  1   4.15233620  1  -1.52905365  1
  C     1.50228803  1   4.93721310  1  -2.79604922  1
  C    -0.01597208  1   5.09302673  1  -2.93731353  1
  C     2.15807676  1   6.32579484  1  -2.72579536  1
  C     2.17804004  1  -0.44164233  1   1.16077096  1
  H    -0.42532866  1   0.47272028  1   0.92613100  1
  H    -0.52752369  1   0.45446966  1  -0.83680560  1
  H    -0.27760016  1  -1.05193718  1   0.04498554  1
  H     1.88333805  1  -0.32043952  1  -0.97968193  1
  H     1.29686163  1   2.25865604  1   0.62833278  1
  H     2.94619801  1   1.82860708  1   0.13845933  1
  H     1.26867728  1   4.50345111  1  -0.67102559  1
  H     2.92858864  1   4.30712219  1  -1.26799818  1
  H     1.89870703  1   4.41144672  1  -3.70102892  1
  H    -0.52243288  1   4.12199853  1  -2.98854803  1
  H    -0.44524386  1   5.64270973  1  -2.09297494  1
  H    -0.27267458  1   5.63933630  1  -3.85152167  1
  H     1.82019589  1   6.88576383  1  -1.84763472  1
  H     3.24967791  1   6.25202219  1  -2.67888187  1
  H     1.90831298  1   6.92289760  1  -3.60983916  1
  H     3.26921425  1  -0.36982816  1   1.10391921  1
  H     1.85931412  1   0.03700675  1   2.09231047  1
  H     1.92409236  1  -1.50488585  1   1.23599939  1