5-Methylisoxazole mPW1PW91/aug-cc-pVTZ structure
0 1
O
N,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,1,B4,2,A3,3,D2,0
H,4,B5,3,A4,2,D3,0
H,3,B6,2,A5,1,D4,0
C,5,B7,1,A6,2,D5,0
H,8,B8,5,A7,1,D6,0
H,8,B9,5,A8,1,D7,0
H,8,B10,5,A9,1,D8,0
Variables:
B1=1.37985267
B2=1.30090122
B3=1.41396869
B4=1.33895746
B5=1.07463826
B6=1.0784135
B7=1.47852907
B8=1.0904287
B9=1.08692617
B10=1.0904287
A1=105.31670026
A2=112.11196537
A3=109.75094964
A4=128.62347419
A5=118.90849667
A6=116.9616049
A7=110.7522291
A8=110.15647836
A9=110.7522291
D1=0.
D2=0.
D3=180.
D4=180.
D5=180.
D6=59.71252517
D7=180.
D8=-59.71252517
