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Geometry for C5H6N+ (Pyridinium) 1A1 C2V

1910171554
InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H/p+1 INChIKey=JUJWROOIHBZHMG-UHFFFAOYSA-O

HF/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0000 0.0000 1.2926   1.2926 0.0000 0.0000
C2 0.0000 1.1715 0.6577   0.6577 1.1715 0.0000
C3 0.0000 -1.1715 0.6577   0.6577 -1.1715 0.0000
C4 0.0000 1.2023 -0.7073   -0.7073 1.2023 0.0000
C5 0.0000 -1.2023 -0.7073   -0.7073 -1.2023 0.0000
C6 0.0000 0.0000 -1.3960   -1.3960 0.0000 0.0000
H7 0.0000 0.0000 2.2900   2.2900 0.0000 0.0000
H8 0.0000 2.0502 1.2690   1.2690 2.0502 0.0000
H9 0.0000 -2.0502 1.2690   1.2690 -2.0502 0.0000
H10 0.0000 2.1420 -1.2187   -1.2187 2.1420 0.0000
H11 0.0000 -2.1420 -1.2187   -1.2187 -2.1420 0.0000
H12 0.0000 0.0000 -2.4684   -2.4684 0.0000 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
N1 1.3325 1.3325 2.3335 2.3335 2.6886 0.9974 2.0503 2.0503 3.3008 3.3008 3.7610
C2 1.3325 2.3429 1.3653 2.7382 2.3643 2.0092 1.0705 3.2791 2.1126 3.8079 3.3383
C3 1.3325 2.3429 2.7382 1.3653 2.3643 2.0092 3.2791 1.0705 3.8079 2.1126 3.3383
C4 2.3335 1.3653 2.7382 2.4047 1.3856 3.2295 2.1505 3.8059 1.0699 3.3832 2.1324
C5 2.3335 2.7382 1.3653 2.4047 1.3856 3.2295 3.8059 2.1505 3.3832 1.0699 2.1324
C6 2.6886 2.3643 2.3643 1.3856 1.3856 3.6860 3.3624 3.3624 2.1493 2.1493 1.0724
H7 0.9974 2.0092 2.0092 3.2295 3.2295 3.6860 2.2904 2.2904 4.1109 4.1109 4.7584
H8 2.0503 1.0705 3.2791 2.1505 3.8059 3.3624 2.2904 4.1004 2.4895 4.8748 4.2628
H9 2.0503 3.2791 1.0705 3.8059 2.1505 3.3624 2.2904 4.1004 4.8748 2.4895 4.2628
H10 3.3008 2.1126 3.8079 1.0699 3.3832 2.1493 4.1109 2.4895 4.8748 4.2841 2.4799
H11 3.3008 3.8079 2.1126 3.3832 1.0699 2.1493 4.1109 4.8748 2.4895 4.2841 2.4799
H12 3.7610 3.3383 3.3383 2.1324 2.1324 1.0724 4.7584 4.2628 4.2628 2.4799 2.4799
Maximum atom distance is 4.8748Å between atoms H8 and H11.
picture of Pyridinium
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C4 119.754 N1 C3 C5 119.754
C2 N1 C3 123.084 C2 C4 C6 118.509
C3 C5 C6 118.509 C4 C6 C5 120.391
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H8 116.716 N1 C3 H9 116.716
C2 N1 H7 118.458 C2 C4 H10 119.855
C3 N1 H7 118.458 C3 C5 H11 119.855
C4 C2 H8 123.531 C4 C6 H12 119.804
C5 C3 H9 123.531 C5 C6 H12 119.804
C6 C4 H10 121.636 C6 C5 H11 121.636

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.