PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
methyl isothiocyanate
2111 Methyl isothiocyanate
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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