tt-CH2Cl-CH2-CH2I. Approximate
equilibrium bond lengths are given in ( ).
C
C,1,B1
C,2,B2,1,A1
H,2,B3,1,A2,3,D1,0
H,2,B4,1,A3,3,D2,0
Cl,1,B5,2,A4,3,D3,0
H,1,B6,2,A5,3,D4,0
H,1,B7,2,A6,3,D5,0
I,3,B8,2,A7,1,D6,0
H,3,B9,2,A8,1,D7,0
H,3,B10,2,A9,1,D8,0
Variables:
B1=1.52275322 (1.5152)
B2=1.52272423 (1.5151)
B3=1.09374438 (1.091)
B4=1.09374438 (1.091)
B5=1.78383603 (1.7880)
B6=1.09161645 (1.0895)
B7=1.09161645 (1.0895)
B8=2.16041502
B9=1.091217 (1.089)
B10=1.091217 (1.089)
A1=109.97013913
A2=109.49799646
A3=109.49799646
A4=110.71714583
A5=111.07996066
A6=111.07996066
A7=111.90483977
A8=111.8157118
A9=111.8157118
D1=-121.20181328
D2=121.20181328
D3=180.
D4=60.86725276
D5=-60.86725276
D6=180.
D7=61.51496494
D8=-61.51496494
