PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

di-tert-butyl sulfide   2104 Di-tert-butyl sulfide

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    #  Species Formula
  2094 2,3-Dimethyl-2-butanethiolC6H14S
  2095 2-Methyl-2-pentanethiolC6H14S
  2096 Butyl ethyl sulfideC6H14S
  2097 Methyl pentyl sulfideC6H14S
  2098 Methyl phenyl sulfideC7H8S
  2099 ToluenethiolC7H8S
  2100 3(tert-Butyl)-1-propeneC7H14S
  2101 1-HeptanethiolC7H16S
  2102 Benzyl methyl sulfideC8H10S
  2103 Ethyl phenyl sulfideC8H10S
  2104 Di-tert-butyl sulfide C8H18S
  2105 Diisobutyl sulfideC8H18S
  2106 Diphenyl sulfideC12H10S
  2107 Sulfur nitride (Geo)NS
  2108 Sulfur nitrideNS
  2109 Hydrogen isothiocyanateHCNS
  2110 Methyl isothiocyanate (Geo)C2H3NS
  2111 Methyl isothiocyanateC2H3NS
  2112 Methyl thiocyanateC2H3NS
  2113 EthanethioamideC2H5NS
  2114 4-MethylthiazoleC4H5NS


ΔHf: -45.0 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
Di-tert-butyl sulfide
 H=-45.05 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52408661 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     1.87546495 +1  112.4459913 +1    0.0000000 +0     2     1     0
  C     1.87312337 +1  112.1020072 +1   43.8152050 +1     3     2     1
  C     1.52657032 +1  109.9832351 +1  -79.5855793 +1     4     3     2
  C     1.52421812 +1  112.5467561 +1  123.9941474 +1     4     3     5
  C     1.53179111 +1  103.5976165 +1  118.5545751 +1     4     3     6
  C     1.52674898 +1  110.6078489 +1  123.1332690 +1     2     1     3
  C     1.53031038 +1  110.0926982 +1  121.8270495 +1     2     1     8
  H     1.09599091 +1  112.7380741 +1  -65.1258992 +1     1     2     3
  H     1.09813596 +1  112.0694793 +1  121.6116174 +1     1     2    10
  H     1.09862872 +1  110.6674736 +1  118.9994043 +1     1     2    11
  H     1.09541115 +1  112.6151648 +1   67.7209160 +1     5     4     3
  H     1.09827462 +1  112.1333198 +1 -120.8839676 +1     5     4    13
  H     1.09779266 +1  110.8685681 +1 -119.3736847 +1     5     4    14
  H     1.09813391 +1  112.0746747 +1   55.6259024 +1     6     4     3
  H     1.09588752 +1  112.7527478 +1 -121.8252490 +1     6     4    16
  H     1.09883355 +1  110.6515823 +1 -119.2946337 +1     6     4    17
  H     1.09818234 +1  112.3491411 +1  -61.9829864 +1     7     4     3
  H     1.09820251 +1  112.5196191 +1  121.2242881 +1     7     4    19
  H     1.09751278 +1  110.6262696 +1  119.3316057 +1     7     4    20
  H     1.09839984 +1  112.1290436 +1 -176.7997338 +1     8     2     1
  H     1.09553030 +1  112.5756154 +1  120.7461087 +1     8     2    22
  H     1.09757974 +1  110.9025095 +1  119.8244580 +1     8     2    23
  H     1.09845833 +1  112.5323049 +1  178.7616439 +1     9     2     1
  H     1.09826503 +1  112.3923587 +1 -121.2016708 +1     9     2    25
  H     1.09767195 +1  110.6684967 +1 -119.4416251 +1     9     2    26