4-Methylisothiazole mPW1PW91/aug-cc-pVTZ structure
0 1
S
N,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,4,B4,3,A3,2,D2,0
C,4,B5,3,A4,2,D3,0
H,6,B6,4,A5,3,D4,0
H,6,B7,4,A6,3,D5,0
H,6,B8,4,A7,3,D6,0
H,5,B9,4,A8,3,D7,0
H,3,B10,2,A9,1,D8,0
Variables:
B1=1.64910628
B2=1.30914107
B3=1.42067228
B4=1.36596455
B5=1.49367808
B6=1.09092807
B7=1.09092807
B8=1.0879821
B9=1.07836137
B10=1.08365827
A1=108.70901489
A2=117.64787666
A3=108.82290126
A4=124.79740304
A5=111.18350118
A6=111.18350118
A7=111.26699444
A8=128.02559056
A9=118.27669377
D1=0.
D2=0.
D3=180.
D4=-59.73896165
D5=59.73896165
D6=180.
D7=180.
D8=180.
