CN Allene H2C=C=CHCN rc(1) MP2/Pople
0 1
H
C 1 B1
H 2 B2 1 A1
C 2 B3 1 A2 3 D1
C 4 B4 2 A3 1 D2
H 5 B5 4 A4 1 D3
C 5 B6 4 A5 1 D4
N 7 B7 5 A6 6 D5
B1 1.08270000
B2 1.08270000
B3 1.30290000
B4 1.31310000
B5 1.08440000
B6 1.43100000
B7 1.15760000
A1 118.52756399
A2 120.73495063
A3 179.14594550
A4 120.59499599
A5 121.78264467
A6 178.42509218
D1 179.42502275
D2 90.29385938
D3 88.59064931
D4 -91.40935069
D5 0.00000000
H2C=C=CHCN Cyanoallene
rc(2) MP2/aug-cc-pVTZ
0 1
H
C,1,B1
H,2,B2,1,A1
C,2,B3,1,A2,3,D1,0
C,4,B4,2,A3,1,D2,0
H,5,B5,4,A4,1,D3,0
C,5,B6,4,A5,1,D4,0
N,7,B7,5,A6,1,D5,0
Variables:
B1 1.08191849
B2 1.08191849
B3 1.30120000
B4 1.31240000
B5 1.08282481
B6 1.42970000
B7 1.15770000
A1 118.73809625
A2 120.63051232
A3 179.55499961
A4 120.49655138
A5 121.82586416
A6 178.44427140
D1 179.66104602
D2 90.17269845
D3 89.28726676
D4 -90.71273324
D5 160.86332542