PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ch3ncsr
2110 Methyl isothiocyanate (Geo)
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REF: D. W. W. Anderson, D. W. H. Rankin, A. Robertson, J. Mol. Struct., 14 385 (1972).
PM7
Methyl isothiocyanate
GR=ARR1972 <C-N> <C=N> <C-N=C> <C-S>
N 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.47900000 +1 0.0000000 +0 0.0000000 +0 1 0 0
XX 1.00000000 +0 90.0000000 +0 0.0000000 +0 1 2 0
C 1.19200000 +1 141.6000000 +1 0.0000000 +0 1 2 3
S 1.59700000 +1 168.9234052 +1 179.9985943 +1 4 1 3
H 1.10301109 +1 110.2918435 +1 60.0198538 +1 2 1 3
H 1.10607466 +1 107.7471853 +1 179.1354688 +1 2 1 3
H 1.10307669 +1 110.2247847 +1 -61.8124449 +1 2 1 3