cis-OH-Pyridine B3P83/6-31G(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,3,B6,2,A5,1,D4,0
H,1,B7,6,A6,5,D5,0
H,2,B8,1,A7,6,D6,0
H,5,B9,4,A8,3,D7,0
O,4,B10,3,A9,2,D8,0
H,11,B11,4,A10,3,D9,0
Variables:
B1=1.39355216
B2=1.38797555
B3=1.39336318
B4=1.39784539
B5=1.33402266
B6=1.08477649
B7=1.08724568
B8=1.08522406
B9=1.09180447
B10=1.35611395
B11=0.96482958
A1=119.19291849
A2=118.13190055
A3=118.37774277
A4=122.98456917
A5=122.19333796
A6=116.34585092
A7=120.28407261
A8=119.78645819
A9=118.6451015
A10=109.06266283
D1=0.
D2=0.
D3=0.
D4=180.
D5=180.
D6=180.
D7=180.
D8=180.
D9=180.
cis-OH-Pyridine B3P83/6-31G(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,3,B6,2,A5,1,D4,0
H,1,B7,6,A6,5,D5,0
H,2,B8,1,A7,6,D6,0
H,5,B9,4,A8,3,D7,0
O,4,B10,3,A9,2,D8,0
H,11,B11,4,A10,3,D9,0
Variables:
B1=1.391017
B2=1.38608992
B3=1.39025107
B4=1.39504189
B5=1.33229105
B6=1.08414268
B7=1.08656856
B8=1.08444845
B9=1.0911929
B10=1.35667309
B11=0.96285484
A1=119.21203447
A2=118.05191848
A3=118.50879219
A4=123.00568542
A5=122.11254923
A6=116.27793715
A7=120.23881669
A8=119.7673959
A9=118.62340086
A10=109.17793096
D1=0.
D2=0.
D3=0.
D4=180.
D5=180.
D6=180.
D7=180.
D8=180.
D9=180.
trans-OH-Pyridine B3P83/6-31G(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,3,B6,2,A5,1,D4,0
H,1,B7,6,A6,5,D5,0
H,2,B8,1,A7,6,D6,0
H,5,B9,4,A8,3,D7,0
O,4,B10,3,A9,2,D8,0
H,11,B11,4,A10,3,D9,0
Variables:
B1=1.39098415
B2=1.39038355
B3=1.39288995
B4=1.39945845
B5=1.335942
B6=1.08786981
B7=1.08725786
B8=1.08516696
B9=1.08764389
B10=1.3564053
B11=0.9642839
A1=118.90783539
A2=118.37436452
A3=118.39254006
A4=123.03105353
A5=120.97559851
A6=116.37244935
A7=120.48667443
A8=119.04817026
A9=123.89601865
A10=109.34383051
D1=0.
D2=0.
D3=0.
D4=180.
D5=180.
D6=180.
D7=180.
D8=180.
D9=0.
trans-OH-Pyridine B3P83/6-31G(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,3,B6,2,A5,1,D4,0
H,1,B7,6,A6,5,D5,0
H,2,B8,1,A7,6,D6,0
H,5,B9,4,A8,3,D7,0
O,4,B10,3,A9,2,D8,0
H,11,B11,4,A10,3,D9,0
Variables:
B1=1.38897594
B2=1.38797809
B3=1.38981697
B4=1.39649537
B5=1.3336893
B6=1.08708094
B7=1.08661119
B8=1.08437435
B9=1.08710812
B10=1.35688467
B11=0.96231639
A1=118.9069184
A2=118.32275838
A3=118.52860691
A4=123.04784897
A5=121.09777573
A6=116.31228592
A7=120.42953451
A8=119.25644284
A9=123.76575494
A10=109.44660882
D1=0.
D2=0.
D3=0.
D4=180.
D5=180.
D6=180.
D7=180.
D8=180.
D9=0.