5-Hexynenitrile AA ~re MP2/6-311+G(2d,p) angles
Assume B12 = 1.203
0 1
N
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,0.,0
C,4,B4,3,A3,2,180.,0
H,3,B5,2,A4,1,D1,0
H,3,B6,2,A5,1,D2,0
H,4,B7,3,A6,2,D3,0
H,4,B8,3,A7,2,D4,0
H,5,B9,4,A8,3,D5,0
H,5,B10,4,A9,3,D6,0
C,5,B11,4,A10,3,D7,0
C,12,B12,5,A11,3,D8,0
H,13,B13,12,A12,3,D9,0
Variables:
B1=1.1561
B2=1.4607
B3=1.5277
B4=1.5274
B5=1.093
B6=1.093
B7=1.091
B8=1.091
B9=1.094
B10=1.094
B11=1.4594
B12=1.203
B13=1.064
A1=178.87463491
A2=111.9786489
A3=111.13991737
A4=108.49715835
A5=108.49715835
A6=109.65049946
A7=109.65049946
A8=109.55157783
A9=109.55157783
A10=111.9619446
A11=178.94276212
A12=179.99364465
D1=121.98044215
D2=-121.98044215
D3=58.68618541
D4=-58.68618541
D5=58.30087251
D6=-58.30087251
D7=180.
D8=0.
D9=180.
