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Geometry for C5H11N (Piperidine) 1A' NH axial

1910171554
InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 INChIKey=NQRYJNQNLNOLGT-UHFFFAOYSA-N

B3LYP/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6675 1.3201 0.0000   -0.1948 0.6385 1.3201
H2 0.6272 2.4159 0.0000   -0.1831 0.5999 2.4159
H3 1.7272 1.0275 0.0000   -0.5041 1.6520 1.0275
C4 -0.0092 0.7550 1.2716   1.2189 0.3623 0.7550
C5 -0.0092 0.7550 -1.2716   -1.2135 -0.3799 0.7550
C6 -0.0092 -0.7934 -1.2302   -1.1739 -0.3679 -0.7934
C7 -0.0092 -0.7934 1.2302   1.1793 0.3503 -0.7934
N8 -0.6303 -1.3511 0.0000   0.1840 -0.6029 -1.3511
H9 -1.6419 -1.1691 0.0000   0.4792 -1.5704 -1.1691
H10 0.5101 1.1075 2.1718   1.9284 1.1218 1.1075
H11 0.5101 1.1075 -2.1718   -2.2262 -0.1461 1.1075
H12 -1.0472 1.1125 1.3206   1.5687 -0.6161 1.1125
H13 -1.0472 1.1125 -1.3206   -0.9574 -1.3870 1.1125
H14 1.0282 -1.1513 -1.2615   -1.5067 0.6152 -1.1513
H15 1.0282 -1.1513 1.2615   0.9065 1.3516 -1.1513
H16 -0.5334 -1.2064 -2.0988   -1.8517 -1.1228 -1.2064
H17 -0.5334 -1.2064 2.0988   2.1631 0.1024 -1.2064
Atom - Atom Distances (Å)
  C1 H2 H3 C4 C5 C6 C7 N8 H9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.0965 1.0993 1.5473 1.5473 2.5374 2.5374 2.9698 3.3956 2.1879 2.1879 2.1742 2.1742 2.7981 2.7981 3.4972 3.4972
H2 1.0965 1.7713 2.1864 2.1864 3.4954 3.4954 3.9713 4.2428 2.5382 2.5382 2.4992 2.4992 3.8049 3.8049 4.3443 4.3443
H3 1.0993 1.7713 2.1694 2.1694 2.8008 2.8008 3.3490 4.0220 2.4909 2.4909 3.0738 3.0738 2.6129 2.6129 3.8086 3.8086
C4 1.5473 2.1864 2.1694 2.5431 2.9421 1.5490 2.5374 2.8258 1.0975 3.5001 1.0989 2.8150 3.3357 2.1703 3.9346 2.1923
C5 1.5473 2.1864 2.1694 2.5431 1.5490 2.9421 2.5374 2.8258 3.5001 1.0975 2.8150 1.0989 2.1703 3.3357 2.1923 3.9346
C6 2.5374 3.4954 2.8008 2.9421 1.5490 2.4603 1.4866 2.0785 3.9315 2.1840 3.3491 2.1721 1.0978 2.7227 1.0954 3.3952
C7 2.5374 3.4954 2.8008 1.5490 2.9421 2.4603 1.4866 2.0785 2.1840 3.9315 2.1721 3.3491 2.7227 1.0978 3.3952 1.0954
N8 2.9698 3.9713 3.3490 2.5374 2.5374 1.4866 1.4866 1.0279 3.4730 3.4730 2.8261 2.8261 2.0933 2.0933 2.1060 2.1060
H9 3.3956 4.2428 4.0220 2.8258 2.8258 2.0785 2.0785 1.0279 3.8119 3.8119 2.7025 2.7025 2.9532 2.9532 2.3738 2.3738
H10 2.1879 2.5382 2.4909 1.0975 3.5001 3.9315 2.1840 3.4730 3.8119 4.3437 1.7747 3.8239 4.1423 2.4898 4.9680 2.5393
H11 2.1879 2.5382 2.4909 3.5001 1.0975 2.1840 3.9315 3.4730 3.8119 4.3437 3.8239 1.7747 2.4898 4.1423 2.5393 4.9680
H12 2.1742 2.4992 3.0738 1.0989 2.8150 3.3491 2.1721 2.8261 2.7025 1.7747 3.8239 2.6412 4.0124 3.0717 4.1633 2.4994
H13 2.1742 2.4992 3.0738 2.8150 1.0989 2.1721 3.3491 2.8261 2.7025 3.8239 1.7747 2.6412 3.0717 4.0124 2.4994 4.1633
H14 2.7981 3.8049 2.6129 3.3357 2.1703 1.0978 2.7227 2.0933 2.9532 4.1423 2.4898 4.0124 3.0717 2.5231 1.7727 3.7059
H15 2.7981 3.8049 2.6129 2.1703 3.3357 2.7227 1.0978 2.0933 2.9532 2.4898 4.1423 3.0717 4.0124 2.5231 3.7059 1.7727
H16 3.4972 4.3443 3.8086 3.9346 2.1923 1.0954 3.3952 2.1060 2.3738 4.9680 2.5393 4.1633 2.4994 1.7727 3.7059 4.1976
H17 3.4972 4.3443 3.8086 2.1923 3.9346 3.3952 1.0954 2.1060 2.3738 2.5393 4.9680 2.4994 4.1633 3.7059 1.7727 4.1976
Maximum atom distance is 4.9680Å between atoms H10 and H16.
picture of Piperidine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 C7 110.068 C1 C5 C6 110.068
C4 C1 C5 110.528 C4 C7 N8 113.398
C5 C6 N8 113.398 C6 N8 C7 111.681
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H10 110.482 C1 C4 H12 109.327
C1 C5 H11 110.482 C1 C5 H13 109.327
H2 C1 H3 107.544 H2 C1 C4 110.419
H2 C1 C5 110.419 H3 C1 C4 108.928
H3 C1 C5 108.928 C4 C7 H15 108.972
C4 C7 H17 110.837 C5 C6 H14 108.972
C5 C6 H16 110.837 C6 C5 H11 110.058
C6 C5 H13 109.051 C6 N8 H9 110.168
C7 C4 H10 110.058 C7 C4 H12 109.051
C7 N8 H9 110.168 N8 C6 H14 107.227
N8 C6 H16 108.349 N8 C7 H15 107.227
N8 C7 H17 108.349 H10 C4 H12 107.809
H11 C5 H13 107.809 H14 C6 H16 107.857
H15 C7 H17 107.857

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