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4-Chlorobuten-3-yne MP2/aug-cc-pVTZ opt structure.
Approximate equilibrium bond lengths are given in parentheses.
C
C,1,B1
H,1,B2,2,A1
H,1,B3,2,A2,3,D1,0
H,2,B4,1,A3,4,D2,0
C,2,B5,1,A4,4,D3,0
C,6,B6,1,A5,2,D4,0
Cl,7,B7,1,A6,2,D5,0
Variables:
B1=1.3416952 (1.3378)
B2=1.08067215
B3=1.08018686
B4=1.0836459
B5=1.4218713 (1.4242)
B6=1.21937802 (1.2077)
B7=1.63821898 (1.6351)
A1=121.13785054
A2=120.36461343
A3=119.5884721
A4=123.68319503
A5=154.28040062
A6=162.26072127
D1=180.
D2=0.
D3=180.
D4=180.
D5=180.
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