Cl
C 1 B1
C 2 B3 1 A3
H 3 B4 2 A1 1 0.
H 2 B2 3 A5 1 120.
H 2 B2 3 A5 1 -120.
N 3 B7 2 A7 1 180.
O 7 B8 3 A8 1 0.
H 8 B9 7 A9 1 180.
B1 1.789
B3 1.504
B4 1.086
B2 1.100
B7 1.282
B8 1.408
B9 0.956
A3 109.4
A1 120.7
A5 112.3
A7 124.0
A8 110.1
A9 102.4
D 120.
structure. ~re(CCl) is given in parentheses.
Cl
C,1,B1
C,2,B3,1,A3
H,3,B4,2,A1,1,0.,0
H,2,B2,3,A5,1,D,0
H,2,B2,3,A5,1,-D,0
N,3,B7,2,A7,1,180.,0
O,7,B8,3,A8,1,0.,0
H,8,B9,7,A9,1,180.,0
Variables:
B1=1.77145731 (1.7759)
B3=1.49467606
B4=1.08108751
B2=1.08735627
B7=1.27938885
B8=1.39833273
B9=0.96129837
A3=111.15366026
A1=120.83989312
A5=110.49320391
A7=123.79483296
A8=110.25877383
A9=102.29103255
D=120.2161457