PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
methyl isocyanide
461 Methyl isocyanide
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ΔHf: 39.1 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.
Dipole: 3.8 Debye, REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 11.3 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 isocyanide
D=3.85 H=39.08 I=11.32 IR=LLNBS82 HR=NIST DR=NLM1967
N 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.41928410 +1 0.0000000 +0 0.0000000 +0 1 0 0
H 1.10845663 +1 110.8043841 +1 0.0000000 +0 2 1 0
H 1.10844975 +1 110.8024903 +1 120.0000000 +0 2 1 3
H 1.10843101 +1 110.7972416 +1 -120.0000000 +0 2 1 3
C 1.17618416 +1 180.0000000 +0 0.0000000 +1 1 2 3