Molecular Structure Laboratory/Idealized Geometry Database/2-(1H-pyrazol-3-yl)pyridine

2-(1H-pyrazol-3-yl)pyridine



Symmetry: Cs
Optimization program: Gaussian03
Level of theory: 6-311++G(2d,p)
Date: June 3, 2016
Contributor: Ilia A. Guzei

FRAG command for the INS file, idealized molecular geometry presented with and without H atoms

FRAG 17
N1 7 1.089577 -1.187242 0.000180
N2 7 -2.984345 -0.715990 -0.000211
N3 7 -1.703382 -1.111666 -0.000251
C4 6 2.419317 -1.215141 0.000187
C5 6 3.219532 -0.076855 0.000022
C6 6 2.587629 1.159812 -0.000172
C7 6 1.202190 1.204507 -0.000191
C8 6 0.477755 0.005558 -0.000008
C9 6 -0.996420 0.020701 -0.000001
C10 6 -1.858311 1.150392 0.000292
C11 6 -3.129555 0.631460 0.000143
H12 1 2.872682 -2.202589 0.000338
H13 1 4.298933 -0.162381 0.000043
H14 1 3.164302 2.077457 -0.000315
H15 1 0.689216 2.157167 -0.000369
H16 1 -1.597700 2.194787 0.000589
H17 1 -4.097955 1.104477 0.000262
H18 1 -3.708320 -1.415659 -0.000424
FEND

FRAG 17
N1 7 1.089577 -1.187242 0.000180
N2 7 -2.984345 -0.715990 -0.000211
N3 7 -1.703382 -1.111666 -0.000251
C4 6 2.419317 -1.215141 0.000187
C5 6 3.219532 -0.076855 0.000022
C6 6 2.587629 1.159812 -0.000172
C7 6 1.202190 1.204507 -0.000191
C8 6 0.477755 0.005558 -0.000008
C9 6 -0.996420 0.020701 -0.000001
C10 6 -1.858311 1.150392 0.000292
C11 6 -3.129555 0.631460 0.000143
FEND

 

Template for the molecule to be idealized (replace the coordinates as necessary)

AFIX 176
N1 3 1.08958 -1.18724 0.00018 11.00000 0.05
N2 3 -2.98434 -0.71599 -0.00021 11.00000 0.05
N3 3 -1.70338 -1.11167 -0.00025 11.00000 0.05
C4 1 0.00000 0.00000 0.00000 11.00000 0.05
C5 1 0.00000 0.00000 0.00000 11.00000 0.05
C6 1 0.00000 0.00000 0.00000 11.00000 0.05
C7 1 0.00000 0.00000 0.00000 11.00000 0.05
C8 1 0.00000 0.00000 0.00000 11.00000 0.05
C9 1 0.00000 0.00000 0.00000 11.00000 0.05
C10 1 0.00000 0.00000 0.00000 11.00000 0.05
C11 1 0.00000 0.00000 0.00000 11.00000 0.05
H12 2 0.00000 0.00000 0.00000 11.00000 -1.50
H13 2 0.00000 0.00000 0.00000 11.00000 -1.50
H14 2 0.00000 0.00000 0.00000 11.00000 -1.50
H15 2 0.00000 0.00000 0.00000 11.00000 -1.50
H16 2 0.00000 0.00000 0.00000 11.00000 -1.50
H17 2 0.00000 0.00000 0.00000 11.00000 -1.50
H18 2 0.00000 0.00000 0.00000 11.00000 -1.50
AFIX 0

AFIX 176
N1 3 1.08958 -1.18724 0.00018 11.00000 0.05
N2 3 -2.98434 -0.71599 -0.00021 11.00000 0.05
N3 3 -1.70338 -1.11167 -0.00025 11.00000 0.05
C4 1 0.00000 0.00000 0.00000 11.00000 0.05
C5 1 0.00000 0.00000 0.00000 11.00000 0.05
C6 1 0.00000 0.00000 0.00000 11.00000 0.05
C7 1 0.00000 0.00000 0.00000 11.00000 0.05
C8 1 0.00000 0.00000 0.00000 11.00000 0.05
C9 1 0.00000 0.00000 0.00000 11.00000 0.05
C10 1 0.00000 0.00000 0.00000 11.00000 0.05
C11 1 0.00000 0.00000 0.00000 11.00000 0.05
AFIX 0

 

Alternative representation of the geometry with restraints

Optimized distances shorter than 3 Angstroms:
N1 N3 2.7940
N1 C4 1.3300
N1 C5 2.4020
N1 C6 2.7844
N1 C7 2.3944
N1 C8 1.3406
N1 C9 2.4105
N1 H12 2.0519
N2 N3 1.3407
N2 C9 2.1200
N2 C10 2.1798
N2 C11 1.3553
N2 H17 2.1341
N2 H18 1.0068
N3 C8 2.4506
N3 C9 1.3349
N3 C10 2.2674
N3 C11 2.2522
N3 H18 2.0279
C4 C5 1.3914
C4 C6 2.3809
C4 C7 2.7085
C4 C8 2.2934
C4 H12 1.0866
C4 H13 2.1544
C5 C6 1.3888
C5 C7 2.3899
C5 C8 2.7430
C5 H12 2.1538
C5 H13 1.0828
C5 H14 2.1550
C6 C7 1.3862
C6 C8 2.4050
C6 H13 2.1626
C6 H14 1.0838
C6 H15 2.1445
C7 C8 1.4008
C7 C9 2.4971
C7 H14 2.1475
C7 H15 1.0820
C7 H16 2.9699
C8 C9 1.4743
C8 C10 2.6015
C8 H15 2.1620
C9 C10 1.4209
C9 C11 2.2188
C9 H15 2.7214
C9 H16 2.2557
C10 C11 1.3731
C10 H15 2.7392
C10 H16 1.0764
C10 H17 2.2401
C11 H16 2.1887
C11 H17 1.0777
C11 H18 2.1274
H12 H13 2.4893
H13 H14 2.5108
H14 H15 2.4764
H15 H16 2.2872
H16 H17 2.7276
H17 H18 2.5501

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