Accuracy

benzothiazole   1514 Benzothiazole

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    #  Species Formula
  1504 Diisobutyl sulfideC8H18S
  1505 Diphenyl sulfideC12H10S
  1506 Sulfur nitride (Geo)NS
  1507 Sulfur nitrideNS
  1508 Hydrogen isothiocyanateHCNS
  1509 Methyl isothiocyanate (Geo)C2H3NS
  1510 Methyl isothiocyanateC2H3NS
  1511 Methyl thiocyanateC2H3NS
  1512 EthanethioamideC2H5NS
  1513 4-MethylthiazoleC4H5NS
  1514 Benzothiazole C7H5NS
  1515 BenzenecarbothioamideC7H8NS
  1516 N,N-(Dimethyl)thiobenzamideC9H11NS
  1517 PhenothiazineC12H9NS
  1518 ThioureaCH4N2S
  1519 TetramethylthioureaC5H12N2S
  1520 4,6-Bis(isopropylamino)-2-methylmercapto)-s-triazineC10H19N5S
  1521 Sulfur monoxide (triplet)OS
  1522 HOSHOS
  1523 Carbon oxysulfideCOS
  1524 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.
  

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