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MP2/6-311+G(2d,2p) optimized structure
of
Thiomorpholine (eq, chair)
C
C,1,B1
S,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,4,B4,3,A3,2,D2,0
N,1,B5,2,A4,3,D3,0
H,6,B6,1,A5,2,D4,0
H,1,B7,6,A6,5,D5,0
H,1,B8,6,A7,5,D6,0
H,2,B9,1,A8,6,D7,0
H,2,B10,1,A9,6,D8,0
H,4,B11,3,A10,2,D9,0
H,4,B12,3,A11,2,D10,0
H,5,B13,4,A12,3,D11,0
H,5,B14,4,A13,3,D12,0
Variables:
B1=1.51823727
B2=1.82016345
B3=1.82016345
B4=1.51823727
B5=1.46256795
B6=1.00986455
B7=1.08924811
B8=1.09707368
B9=1.08767824
B10=1.08701364
B11=1.08767824
B12=1.08701364
B13=1.08924811
B14=1.09707368
A1=111.81530124
A2=96.61129887
A3=111.81530124
A4=110.06542747
A5=109.43099091
A6=107.8220625
A7=112.49806272
A8=109.87547075
A9=110.7012246
A10=109.55509572
A11=106.0145498
A12=109.23529314
A13=108.82672012
D1=-53.19353344
D2=53.19353344
D3=63.35160395
D4=169.74694684
D5=172.79830276
D6=53.40966963
D7=-58.52380142
D8=-178.68315981
D9=-68.86583524
D10=173.92564383
D11=178.44801347
D12=60.35517848
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