Accuracy

methyl isothiocyanate   2110 Methyl isothiocyanate

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    #  Species Formula
  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
  2108 Hydrogen isothiocyanateHCNS
  2109 Methyl isothiocyanate (Geo)C2H3NS
  2110 Methyl isothiocyanate C2H3NS
  2111 Methyl thiocyanateC2H3NS
  2112 EthanethioamideC2H5NS
  2113 4-MethylthiazoleC4H5NS
  2114 BenzothiazoleC7H5NS
  2115 BenzenecarbothioamideC7H8NS
  2116 N,N-(Dimethyl)thiobenzamideC9H11NS
  2117 PhenothiazineC12H9NS
  2118 ThioureaCH4N2S
  2119 TetramethylthioureaC5H12N2S
  2120 4,6-Bis(isopropylamino)-2-methylmercapto)-s-triazineC10H19N5S


ΔHf: 27.1 kcal/mol,     REF: D. D. Wagman, W. H. Evans, V. B. Parker, T. Hawlow, S. M. Bailey, R. H. Schumm, Natl. Bur. Stand. (U.S.), Tech. Note, No 270-3 (1968) and "Errata in NBS Technical Note 270-8" (1981).
Dipole: 4.0 Debye,     REF: A. L. McClellan, "Tables of Experimental Dipole Moments," Freeman, San Francisco, 1963.
I.P.: 9.4 eV,     REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
  
 PM7
Methyl isothiocyanate
 D=4.03 H=27.1 HR=WEPH1968 DR=MCC1963 I=9.37 IR=LLNBS82
  N    -0.01244673 +1   0.00793452 +1  -0.01779321 +1
  C     1.37479429 +1  -0.18468252 +1  -0.24353506 +1
  H     1.93645648 +1   0.77026509 +1  -0.16965506 +1
  H     1.77910367 +1  -0.87875843 +1   0.52643664 +1
  H     1.56659375 +1  -0.63137164 +1  -1.24160549 +1
  C    -1.07155183 +1   0.49529663 +1  -0.27137789 +1
  S    -2.55088997 +1   0.99448805 +1  -0.39459984 +1