3-cyanocyclopropene B3P86/6-31G(3d,3p) structure
C
C,1,B1
C,2,B2,1,A1
H,1,B3,2,A2,3,D1,0
H,3,B4,2,A3,1,D2,0
H,2,B5,1,A4,3,D3,0
C,1,B6,2,A5,3,D4,0
N,7,B7,1,A6,3,D5,0
Variables:
B1=1.50670915
B2=1.28743553
B3=1.08982344
B4=1.07710178
B5=1.07710178
B6=1.44822302
B7=1.15726198
A1=64.7078332
A2=119.90260461
A3=151.75687285
A4=143.52746788
A5=120.16334962
A6=179.7483398
D1=105.76817381
D2=178.88380199
D3=179.11144835
D4=-105.93906391
D5=150.38674513
3-Cyanocyclopropene MP2/6-311+G(d,p)
with Lille correction for CCl
0 1
C
C,1,B1
C,2,B2,1,A1
H,1,B3,2,A2,3,D1,0
H,3,B4,2,A3,1,D2,0
H,2,B5,1,A4,3,D3,0
C,1,B6,2,A5,3,D4,0
N,7,B7,1,A6,3,D5,0
Variables:
B1=1.5167427
B2=1.30226894
B3=1.08852063
B4=1.07755523
B5=1.07755523
B6=1.45342181
B7=1.1573
A1=64.57698807
A2=119.66944889
A3=151.86210339
A4=143.55124534
A5=119.41611596
A6=179.71723962
D1=105.71104585
D2=178.75724993
D3=179.01354236
D4=-105.54584198
D5=-29.52718845