CH2=CH-AsH2 syn Drean et al 1998
MP2/6-311++G(3df,3pd) opt structure
0 1
C
C,1,B1
As,2,B2,1,A1
H,1,B3,2,A2,3,D1,0
H,1,B4,2,A3,3,D2,0
H,2,B5,1,A4,5,D3,0
H,3,B6,2,A5,6,D4,0
H,3,B7,2,A6,1,D5,0
Variables:
B1=1.33625152
B2=1.94523184
B3=1.08270089
B4=1.08265947
B5=1.08344033
B6=1.51705386
B7=1.51705386
A1=120.33885886
A2=121.42397507
A3=121.38884316
A4=119.62734339
A5=95.86190036
A6=95.86190036
D1=0.
D2=180.
D3=0.
D4=46.28414092
D5=133.71585908
syn CH2=CH-AsH2 re Demaison et al 2009
0 1
C
C 1 B1
As 2 B2 1 A1
H 1 B3 2 A2 3 D1
H 1 B4 2 A3 3 D2
H 2 B5 1 A4 3 D3
H 3 B6 2 A5 1 D4
H 3 B7 2 A6 1 D5
B1 1.334
B2 1.939
B3 1.083
B4 1.082
B5 1.083
B6 1.516
B7 1.516
A1 120.12
A2 121.41
A3 121.59
A4 119.61
A5 95.57
A6 95.57
D1 0.00
D2 180.00
D3 180.00
D4 -133.95535358
D5 133.95535358
CH2=CH-AsH2 gauche Drean et al 1998
MP2/6-311++G(3df,3pd) opt structure
0 1
C
C,1,B1
As,2,B2,1,A1
H,1,B3,2,A2,3,D1,0
H,1,B4,2,A3,3,D2,0
H,2,B5,1,A4,5,D3,0
H,3,B6,2,A5,6,D4,0
H,3,B7,2,A6,1,D5,0
Variables:
B1=1.33608605
B2=1.94235366
B3=1.08218388
B4=1.08254802
B5=1.0848686
B6=1.51687145
B7=1.51499064
A1=125.11074992
A2=121.72601387
A3=121.07751762
A4=118.96180941
A5=96.00559889
A6=95.07958166
D1=5.4671598
D2=-174.69400583
D3=-0.70412277
D4=74.45352568
D5=-17.5097296
