PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
c4h2r
105 Diacetylene (Geo)
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REF: J. H. Callomon, B. P. Stoicheff, Can. J. Phys., 35, 373 (1957).
SYMMETRY PM7
Diacetylene
GR=CS1957 <C1-C2> <C2-C3> <C-H> GWT=0.5
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.20500000 +1 0.0000000 +0 0.0000000 +0 1 0 0
XX 1.00000000 +0 90.0000000 +0 0.0000000 +0 2 1 0
C 1.37600000 +1 90.0000000 +0 180.0000000 +0 2 3 1
XX 1.00000000 +0 90.0000000 +0 180.0000000 +0 4 2 3
C 1.20500000 +0 90.0000000 +0 180.0000000 +0 4 5 2
XX 1.00000000 +0 90.0000000 +0 180.0000000 +0 6 4 5
H 1.04600000 +1 90.0000000 +0 180.0000000 +0 6 7 4
XX 1.00000000 +0 90.0000000 +0 180.0000000 +0 1 2 3
H 1.04600000 +0 90.0000000 +0 180.0000000 +0 1 9 2