Accuracy

methyl phenyl sulfide   2097 Methyl phenyl sulfide

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

    

    #  Species Formula
  2087 MethylpropylthioetherC4H10S
  2088 (CH3CH2)2S-BH3H13BC4S
  2089 CyclopentanthiolC5H10S
  2090 ThiacyclohexaneC5H10S
  2091 ThiophenolC6H6S
  2092 CyclohexanethiolC6H12S
  2093 2,3-Dimethyl-2-butanethiolC6H14S
  2094 2-Methyl-2-pentanethiolC6H14S
  2095 Butyl ethyl sulfideC6H14S
  2096 Methyl pentyl sulfideC6H14S
  2097 Methyl phenyl sulfide C7H8S
  2098 ToluenethiolC7H8S
  2099 3(tert-Butyl)-1-propeneC7H14S
  2100 1-HeptanethiolC7H16S
  2101 Benzyl methyl sulfideC8H10S
  2102 Ethyl phenyl sulfideC8H10S
  2103 Di-tert-butyl sulfideC8H18S
  2104 Diisobutyl sulfideC8H18S
  2105 Diphenyl sulfideC12H10S
  2106 Sulfur nitride (Geo)NS
  2107 Sulfur nitrideNS


ΔHf: 23.2 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 phenyl sulfide
 H=23.25 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39215141 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39480895 +1  120.2815043 +1    0.0000000 +0     2     1     0
  C     1.39248591 +1  119.7614726 +1    0.0221466 +1     3     2     1
  C     1.39491881 +1  120.3085467 +1    0.0000254 +1     4     3     2
  C     1.39298239 +1  119.7124042 +1    0.0210485 +1     5     4     3
  S     1.76894562 +1  123.8146394 +1 -179.9964135 +1     6     5     4
  C     1.81828053 +1  105.7578453 +1   -0.8267640 +1     7     6     5
  H     1.08829367 +1  118.8129161 +1 -179.9867637 +1     5     4     6
  H     1.09497537 +1  112.3930901 +1   62.8687114 +1     8     7     6
  H     1.09091239 +1  119.1581249 +1  179.9989119 +1     1     2     3
  H     1.09506695 +1  112.4383881 +1 -123.3113794 +1     8     7    10
  H     1.08905280 +1  119.7860680 +1 -179.9878223 +1     2     1     3
  H     1.09894603 +1  107.3525704 +1 -118.3101833 +1     8     7    12
  H     1.08775026 +1  120.0642384 +1  179.9883465 +1     3     2     4
  H     1.08901111 +1  119.9939425 +1 -179.9746168 +1     4     3     5