4-Hydroxypyridine B3P86/6-31G(d,p) opt structure
0 1
C
C,1,B1
C,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,1,B6,6,A5,5,D4,0
H,2,B7,1,A6,6,D5,0
H,4,B8,3,A7,2,D6,0
H,5,B9,4,A8,3,D7,0
O,3,B10,2,A9,1,D8,0
H,11,B11,3,A10,2,D9,0
Variables:
B1=1.38781162
B2=1.39522337
B3=1.39518113
B4=1.39079217
B5=1.33758361
B6=1.08828107
B7=1.08394635
B8=1.08706318
B9=1.08848968
B10=1.35134915
B11=0.96488069
A1=118.0970434
A2=118.40866155
A3=118.2108629
A4=124.59214618
A5=115.96673953
A6=121.78124331
A7=121.25424524
A8=119.40040489
A9=118.18765142
A10=109.27103876
D1=0.
D2=0.
D3=0.
D4=180.
D5=180.
D6=180.
D7=180.
D8=180.
D9=180.
2-Hydroxypyridine B3P86/6-31G(3d,3p) opt structure
0 1
C
C,1,B1
C,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,1,B6,6,A5,5,D4,0
H,2,B7,1,A6,6,D5,0
H,4,B8,3,A7,2,D6,0
H,5,B9,4,A8,3,D7,0
O,3,B10,2,A9,1,D8,0
H,11,B11,3,A10,2,D9,0
Variables:
B1=1.38605215
B2=1.39219692
B3=1.39217358
B4=1.38837955
B5=1.33535945
B6=1.08766746
B7=1.08334626
B8=1.08633925
B9=1.08782493
B10=1.35153329
B11=0.96298711
A1=118.03435542
A2=118.51969408
A3=118.18922519
A4=124.58068982
A5=115.92183376
A6=121.65786908
A7=121.19518932
A8=119.49707463
A9=118.20000547
A10=109.34728968
D1=0.
D2=0.
D3=0.
D4=180.
D5=180.
D6=180.
D7=180.
D8=180.
D9=180.