gauche HS-CH2CH2-CN ~re Lille
MP2/6-311+G(d,p) angles & CSH geometry
0 1
C
C,1,B1
H,1,B2,2,A1
H,1,B3,2,A2,3,D1,0
H,2,B4,1,A3,3,D2,0
H,2,B5,1,A4,3,D3,0
S,2,B6,1,A5,3,D4,0
H,7,B7,2,A6,1,D5,0
C,1,B8,2,A7,7,D6,0
N,9,B9,1,A8,2,D7,0
Variables:
B1=1.5274
B2=1.091
B3=1.093
B4=1.090
B5=1.090
B6=1.81268456
B7=1.33671418
B8=1.4602
B9=1.1563
A1=110.11043546
A2=110.10046126
A3=110.17095078
A4=108.7349578
A5=113.39967804
A6=95.62320014
A7=111.38914724
A8=177.65660354
D1=119.4318372
D2=-179.62411173
D3=-61.43984564
D4=55.85788507
D5=63.40413154
D6=-64.41021336
D7=3.47920531
gauche HS-CH2CH2-CN ~re MP2/6-311+G(3df,3pd)
MP2/6-311+G(3df,3pd) CH, interatomic angles,
and CSH geometry
0 1
C
C,1,B1
H,1,B2,2,A1
H,1,B3,2,A2,3,D1,0
H,2,B4,1,A3,3,D2,0
H,2,B5,1,A4,3,D3,0
S,2,B6,1,A5,3,D4,0
H,7,B7,2,A6,1,D5,0
C,1,B8,2,A7,7,D6,0
N,9,B9,1,A8,2,D7,0
Variables:
B1=1.5274
B2=1.08928299
B3=1.09099163
B4=1.08786007
B5=1.08870556
B6=1.80624495
B7=1.33576973
B8=1.4602
B9=1.1563
A1=110.03545948
A2=110.09284614
A3=110.46325296
A4=108.97642802
A5=113.50972394
A6=96.07946072
A7=110.86835297
A8=177.47129637
D1=119.39188971
D2=-179.32523621
D3=-60.77220766
D4=56.3534656
D5=64.01190213
D6=-63.98710815
D7=1.66156276