structure. Approximate equilibrium C-C and CN
bond lengths are given in parentheses.
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
H,1,B4,2,A3,3,D2,0
H,1,B5,2,A4,3,D3,0
H,2,B6,1,A5,4,D4,0
H,2,B7,1,A6,4,D5,0
H,3,B8,2,A7,1,D6,0
H,3,B9,2,A8,1,D7,0
H,4,B10,3,A9,2,D8,0
C,4,B11,3,A10,2,D9,0
N,12,B12,4,A11,3,D10,0
Variables:
B1=1.54362229
B2=1.54362229
B3=1.55034624
B4=1.08678302
B5=1.08860871
B6=1.08894849
B7=1.08642455
B8=1.08678302
B9=1.08860871
B10=1.08975215
B11=1.45041304 (1.4517)
B12=1.17104878 (1.1572)
A1=88.11612622
A2=87.56263032
A3=119.18597044
A4=111.08240314
A5=110.90390372
A6=117.96810595
A7=119.18597044
A8=111.08240314
A9=110.30794697
A10=118.50722876
A11=177.97618021
D1=-22.61105781
D2=142.88571697
D3=-87.82026665
D4=-89.07895628
D5=143.52950167
D6=-142.88571697
D7=87.82026665
D8=-88.28506837
D9=143.92519219
D10=-51.98953384
