Accuracy

benzothiazole   2114 Benzothiazole

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    #  Species Formula
  2104 Diisobutyl sulfideC8H18S
  2105 Diphenyl sulfideC12H10S
  2106 Sulfur nitride (Geo)NS
  2107 Sulfur nitrideNS
  2108 Hydrogen isothiocyanateHCNS
  2109 Methyl isothiocyanate (Geo)C2H3NS
  2110 Methyl isothiocyanateC2H3NS
  2111 Methyl thiocyanateC2H3NS
  2112 EthanethioamideC2H5NS
  2113 4-MethylthiazoleC4H5NS
  2114 Benzothiazole C7H5NS
  2115 BenzenecarbothioamideC7H8NS
  2116 N,N-(Dimethyl)thiobenzamideC9H11NS
  2117 PhenothiazineC12H9NS
  2118 ThioureaCH4N2S
  2119 TetramethylthioureaC5H12N2S
  2120 4,6-Bis(isopropylamino)-2-methylmercapto)-s-triazineC10H19N5S
  2121 Sulfur monoxide (triplet)OS
  2122 HOSHOS
  2123 Carbon oxysulfideCOS
  2124 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