PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
methyl thiocyanate
2112 Methyl thiocyanate
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ΔHf: 38.3 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).
I.P.: 10.0 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 thiocyanate
H=38.33 HR=WEPH1968 I=9.96 IR=LLNBS82
S 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.81859190 +1 0.0000000 +0 0.0000000 +0 1 0 0
H 1.09677560 +1 113.9550049 +1 0.0000000 +0 2 1 0
H 1.09869334 +1 110.0380169 +1 120.4749807 +1 2 1 3
H 1.09868681 +1 110.0390783 +1 -120.4554229 +1 2 1 3
C 1.69215389 +1 102.0823588 +1 0.1140284 +1 1 2 3
N 1.15779754 +1 177.1666919 +1 179.9911087 +1 6 1 2