5-Hexynenitrile AG ~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,D1,0
C,4,B4,3,A3,2,D2,0
H,3,B5,2,A4,1,D3,0
H,3,B6,2,A5,1,D4,0
H,4,B7,3,A6,2,D5,0
H,4,B8,3,A7,2,D6,0
H,5,B9,4,A8,3,D7,0
H,5,B10,4,A9,3,D8,0
C,5,B11,4,A10,3,D9,0
C,12,B12,5,A11,4,D10,0
H,13,B13,12,A12,5,D11,0
Variables:
B1=1.1564
B2=1.4622
B3=1.5282
B4=1.5274
B5=1.092
B6=1.093
B7=1.092
B8=1.091
B9=1.094
B10=1.095
B11=1.4594
B12=1.203
B13=1.064
A1=178.57825296
A2=111.8165889
A3=112.10973569
A4=108.33736207
A5=108.31188278
A6=108.55788228
A7=109.75962151
A8=109.75183163
A9=109.66406251
A10=111.66586422
A11=178.42221091
A12=179.42852647
D1=2.58245107
D2=-61.04908236
D3=124.60188654
D4=-119.29135548
D5=177.87776874
D6=60.81200632
D7=60.09970899
D8=-57.00800163
D9=-178.35861271
D10=-0.46020762
D11=-160.11299694
