23MeThiirane ro Hartwig & Dreizler 1996
CH given by MP2/6-31G(d,p) popt
0 1
S
C,1,B1
C,2,B2,1,A1
C,2,B3,1,A2,3,D1,0
C,3,B4,2,A3,1,D2,0
H,2,B5,1,A4,3,D3,0
H,3,B6,1,A5,2,D4,0
H,4,B7,2,A6,3,D5,0
H,4,B8,2,A7,3,D6,0
H,4,B9,2,A8,3,D7,0
H,5,B10,3,A9,2,D8,0
H,5,B11,3,A10,2,D9,0
H,5,B12,3,A11,2,D10,0
Variables:
B5=1.08584941
B6=1.08584941
B7=1.08868478
B8=1.08849542
B9=1.09131369
B10=1.08868478
B11=1.08849542
B12=1.09131369
A4=112.6911188
A5=112.6911188
A6=110.95514767
A7=110.15696582
A8=110.11461455
A9=110.95514767
A10=110.15696583
A11=110.11461455
D3=-108.25051416
D4=-108.25051416
D5=155.23488187
D6=35.35969799
D7=-84.70782913
D8=155.23488187
D9=35.35969799
D10=-84.70782913
B1=1.83011473
B2=1.4873696
B3=1.50891808
B4=1.50891808
A1=66.02364147
A2=118.015903
A3=120.92739474
D1=113.61079929
D2=-109.44025205
23MeThiirane ro Hartwig & Dreizler 1996
CH given by MP2/6-311+G(d,p) popt
0 1
S
C,1,B1
C,2,B2,1,A1
C,2,B3,1,A2,3,D1,0
C,3,B4,2,A3,1,D2,0
H,2,B5,1,A4,3,D3,0
H,3,B6,1,A5,2,D4,0
H,4,B7,2,A6,3,D5,0
H,4,B8,2,A7,3,D6,0
H,4,B9,2,A8,3,D7,0
H,5,B10,3,A9,2,D8,0
H,5,B11,3,A10,2,D9,0
H,5,B12,3,A11,2,D10,0
Variables:
B5=1.08926094
B6=1.08926094
B7=1.09346053
B8=1.09340478
B9=1.09625126
B10=1.09346053
B11=1.09340478
B12=1.09625126
A4=112.26011729
A5=112.26011729
A6=110.99594148
A7=110.13465795
A8=110.11387494
A9=110.99594147
A10=110.13465795
A11=110.11387494
D3=-108.14404498
D4=-108.14404498
D5=155.29939006
D6=35.41620547
D7=-84.51847053
D8=155.29939006
D9=35.41620547
D10=-84.51847054
B1=1.83011473
B2=1.4873696
B3=1.50891808
B4=1.50891808
A1=66.02364147
A2=118.015903
A3=120.92739474
D1=113.61079929
D2=-109.44025205
23MeThiirane rs Hartwig & Dreizler 1996
CH given by MP2/6-31G(d,p) popt
0 1
S
C,1,B1
C,2,B2,1,A1
C,2,B3,1,A2,3,D1,0
C,3,B4,1,A3,2,D2,0
H,2,B5,1,A4,3,D3,0
H,3,B6,1,A5,2,D4,0
H,4,B7,2,A6,3,D5,0
H,4,B8,2,A7,3,D6,0
H,4,B9,2,A8,3,D7,0
H,5,B10,3,A9,2,D8,0
H,5,B11,3,A10,2,D9,0
H,5,B12,3,A11,2,D10,0
Variables:
B5=1.08592743
B6=1.08592743
B7=1.0885665
B8=1.08844807
B9=1.09127894
B10=1.0885665
B11=1.08844807
B12=1.09127894
A4=112.94654588
A5=112.94654588
A6=110.96518144
A7=110.02569798
A8=110.07291445
A9=110.96518145
A10=110.02569798
A11=110.07291446
D3=-108.71160766
D4=-108.71160766
D5=155.3875638
D6=35.5197776
D7=-84.50927444
D8=155.3875638
D9=35.5197776
D10=-84.50927444
B1=1.82184685
B2=1.46729165
B3=1.51413803
B4=1.51413803
A1=66.25333151
A2=117.82302223
A3=117.82302223
D1=113.46001745
D2=113.46001745
23MeThiirane rs Hartwig & Dreizler 1996
CH given by MP2/6-311+G(d,p) popt
0 1
S
C,1,B1
C,2,B2,1,A1
C,2,B3,1,A2,3,D1,0
C,3,B4,1,A3,2,D2,0
H,2,B5,1,A4,3,D3,0
H,3,B6,1,A5,2,D4,0
H,4,B7,2,A6,3,D5,0
H,4,B8,2,A7,3,D6,0
H,4,B9,2,A8,3,D7,0
H,5,B10,3,A9,2,D8,0
H,5,B11,3,A10,2,D9,0
H,5,B12,3,A11,2,D10,0
Variables:
B5=1.0893479
B6=1.0893479
B7=1.09333384
B8=1.09335852
B9=1.09622106
B10=1.09333384
B11=1.09335852
B12=1.09622106
A4=112.5197669
A5=112.51976689
A6=111.00514565
A7=110.00359316
A8=110.07066813
A9=111.00514565
A10=110.00359316
A11=110.07066813
D3=-108.61286486
D4=-108.61286486
D5=155.49595555
D6=35.61955849
D7=-84.27826955
D8=155.49595555
D9=35.61955849
D10=-84.27826956
B1=1.82184685
B2=1.46729165
B3=1.51413803
B4=1.51413803
A1=66.25333151
A2=117.82302223
A3=117.82302223
D1=113.46001745
D2=113.46001745