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t-1-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
Cl,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
H,7,B7,1,A6,2,D5,0
Variables:
B1=1.34047704 (1.3366)
B2=1.07995639
B3=1.71987212 (1.7167)
B4=1.08271279
B5=1.4195728 (1.4220)
B6=1.21840662 (1.2069)
B7=1.06219818
A1=123.12519776
A2=122.22392469
A3=119.77292796
A4=121.47569368
A5=152.88929175
A6=161.52186333
D1=180.
D2=0.
D3=180.
D4=180.
D5=180.
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