Accuracy
c4h4nhr
378 Pyrrole (Geo)
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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.
PM6-D3H4 HTML OPTIMIZATION\OPT\TEST.RP" HTML PRECISE
Pyrrole
GR=NIST <C-N> <><C-N-C> <C3-C2> <C-C-N> <C4-C3>
N 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.37000000 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.39333979 +1 109.8000000 +1 0.0000000 +0 1 2 0
C 1.38200000 +1 107.7000000 +1 0.0000000 +0 2 1 3
C 1.41700000 +1 108.5800096 +1 0.0000000 +0 4 2 1
H 1.07591898 +1 121.8461740 +1 180.0000000 +0 2 1 3
H 1.06776348 +1 122.3386420 +1 180.0000000 +0 3 1 2
H 1.07015153 +1 125.5626832 +1 180.0000000 +0 4 5 1
H 1.06415335 +1 127.3035030 +1 180.0000000 +0 5 4 1
H 0.99191472 +1 126.6810667 +1 179.9999708 +1 1 2 3