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2-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
Cl,2,B4,1,A3,4,D2,0
C,2,B5,1,A4,4,D3,0
C,6,B6,1,A5,2,D4,0
H,7,B7,1,A6,2,D5,0
Variables:
B1=1.33838129 (1.3345)
B2=1.0800087
B3=1.07909717
B4=1.74126461 (1.7380)
B5=1.41945308 (1.4219)
B6=1.21755189 (1.2062)
B7=1.06238462
A1=119.13915051
A2=120.92182205
A3=120.51313997
A4=124.66547651
A5=154.28452189
A6=162.27297973
D1=180.
D2=0.
D3=180.
D4=180.
D5=180.
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