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

benzothiazole   2115 Benzothiazole

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    #  Species Formula
  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
  2115 Benzothiazole C7H5NS
  2116 BenzenecarbothioamideC7H8NS
  2117 N,N-(Dimethyl)thiobenzamideC9H11NS
  2118 PhenothiazineC12H9NS
  2119 ThioureaCH4N2S
  2120 TetramethylthioureaC5H12N2S
  2121 4,6-Bis(isopropylamino)-2-methylmercapto)-s-triazineC10H19N5S
  2122 Sulfur monoxide (triplet)OS
  2123 HOSHOS
  2124 Carbon oxysulfideCOS
  2125 Ethyne sulfenic acidC2H2OS


ΔHf: 48.8 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
Benzothiazole
 H=48.80 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.38855508 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.40268251 +1  121.0457299 +1    0.0000000 +0     2     1     0
  C     1.39133518 +1  121.1994434 +1   -0.0037329 +1     3     2     1
  C     1.38864904 +1  118.2610773 +1   -0.0209536 +1     4     3     2
  C     1.41732318 +1  120.6753334 +1    0.0027617 +1     5     4     3
  N     1.40966083 +1  114.9084671 +1 -179.9802531 +1     6     5     4
  C     1.29555439 +1  112.4241051 +1    0.0033114 +1     7     6     5
  S     1.80632880 +1  114.1396687 +1    0.0035401 +1     8     7     6
  H     1.08349826 +1  124.5855112 +1 -179.9993616 +1     8     7     9
  H     1.08966666 +1  121.9332469 +1 -179.9934166 +1     1     2     3
  H     1.09032225 +1  119.6690927 +1  179.9939413 +1     2     1     3
  H     1.09019178 +1  119.2076407 +1  179.9966028 +1     3     2     4
  H     1.08921994 +1  120.4444169 +1 -179.9999725 +1     4     3     5