Aniline C6H5-NH2 B3P86/6-31G(3d,3p) opt structure
0 1
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,4,B4,3,A3,2,D2,0
C,1,B5,2,A4,3,D3,0
H,1,B6,6,A5,5,D4,0
H,2,B7,1,A6,6,D5,0
H,3,B8,2,A7,1,D6,0
H,4,B9,3,A8,2,D7,0
H,6,B10,1,A9,2,D8,0
N,5,B11,4,A10,3,D9,0
H,12,B12,5,A11,4,D10,0
H,12,B13,5,A12,4,D11,0
Variables:
B1=1.39078317
B2=1.39078317
B3=1.38762513
B4=1.39911997
B5=1.38762513
B6=1.08536411
B7=1.0840049
B8=1.08536411
B9=1.08642553
B10=1.08642553
B11=1.39496113
B12=1.01006144
B13=1.01006144
A1=118.91290706
A2=120.75538301
A3=120.49647053
A4=120.75538301
A5=119.23511515
A6=120.5435456
A7=120.00942392
A8=120.07138851
A9=120.07138851
A10=120.67130379
A11=113.97560124
A12=113.97560124
D1=0.00146785
D2=-0.01199883
D3=-0.00146785
D4=-179.88646116
D5=-179.98632808
D6=-179.89620887
D7=179.71133085
D8=-179.71133085
D9=176.91450783
D10=155.71073395
D11=27.46194298
