PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
c5h5pr
1962 Phosphole (Geo)
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REF: J. H. Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, C. S. Pote, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 7, Springer, Berlin (1976).
PM7
Phosphole
GR=CHKL1976 <C1-C2> <C-P> < > < > < > < > <C2-C3>
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.38400000 +1 0.0000000 +0 0.0000000 +0 1 0 0
P 1.73300000 +1 123.1986852 +1 0.0000000 +0 2 1 0
C 1.73895184 +1 103.4280963 +1 0.0045713 +1 3 2 1
C 1.41300000 +1 122.5623922 +1 0.0084311 +1 4 3 2
C 1.39685886 +1 123.5821720 +1 -0.0202400 +1 5 4 3
H 1.11417372 +1 119.0854786 +1 -179.9937370 +1 4 3 2
H 1.09677321 +1 117.8759603 +1 179.9919614 +1 5 4 3
H 1.09379535 +1 118.6379190 +1 -179.9940926 +1 6 5 4
H 1.10082266 +1 118.3777906 +1 179.9991161 +1 1 2 5
H 1.11954971 +1 118.2265000 +1 -179.9973947 +1 2 3 6