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Geometry for C5H11N (Piperidine) 1A' NH equatorial

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

B97D3/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6358 1.3295 0.0000   -0.1895 0.6069 1.3295
H2 0.5716 2.4237 0.0000   -0.1704 0.5456 2.4237
H3 1.7055 1.0755 0.0000   -0.5083 1.6280 1.0755
C4 -0.0153 0.7510 1.2625   1.2097 0.3617 0.7510
C5 -0.0153 0.7510 -1.2625   -1.2006 -0.3908 0.7510
C6 -0.0153 -0.7780 -1.2153   -1.1555 -0.3768 -0.7780
C7 -0.0153 -0.7780 1.2153   1.1646 0.3476 -0.7780
N8 -0.6952 -1.2350 0.0000   0.2072 -0.6636 -1.2350
H9 -0.7665 -2.2469 0.0000   0.2284 -0.7317 -2.2469
H10 0.5124 1.0935 2.1603   1.9094 1.1330 1.0935
H11 0.5124 1.0935 -2.1603   -2.2149 -0.1547 1.0935
H12 -1.0529 1.0999 1.3350   1.5881 -0.6071 1.0999
H13 -1.0529 1.0999 -1.3350   -0.9606 -1.4029 1.0999
H14 1.0348 -1.1333 -1.2630   -1.5140 0.6114 -1.1333
H15 1.0348 -1.1333 1.2630   0.8972 1.3642 -1.1333
H16 -0.5408 -1.1902 -2.0835   -1.8276 -1.1372 -1.1902
H17 -0.5408 -1.1902 2.0835   2.1500 0.1047 -1.1902
Atom - Atom Distances (Å)
  C1 H2 H3 C4 C5 C6 C7 N8 H9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.0960 1.0994 1.5338 1.5338 2.5185 2.5185 2.8894 3.8415 2.1767 2.1767 2.1649 2.1649 2.7964 2.7964 3.4748 3.4748
H2 1.0960 1.7616 2.1763 2.1763 3.4745 3.4745 3.8718 4.8585 2.5377 2.5377 2.4847 2.4847 3.8029 3.8029 4.3172 4.3172
H3 1.0994 1.7616 2.1587 2.1587 2.8060 2.8060 3.3319 4.1411 2.4679 2.4679 3.0645 3.0645 2.6313 2.6313 3.8105 3.8105
C4 1.5338 2.1763 2.1587 2.5250 2.9116 1.5298 2.4496 3.3385 1.0962 3.4802 1.0971 2.8188 3.3214 2.1572 3.9039 2.1722
C5 1.5338 2.1763 2.1587 2.5250 1.5298 2.9116 2.4496 3.3385 3.4802 1.0962 2.8188 1.0971 2.1572 3.3214 2.1722 3.9039
C6 2.5185 3.4745 2.8060 2.9116 1.5298 2.4306 1.4656 2.0491 3.8956 2.1619 3.3328 2.1489 1.1096 2.7149 1.0953 3.3657
C7 2.5185 3.4745 2.8060 1.5298 2.9116 2.4306 1.4656 2.0491 2.1619 3.8956 2.1489 3.3328 2.7149 1.1096 3.3657 1.0953
N8 2.8894 3.8718 3.3319 2.4496 2.4496 1.4656 1.4656 1.0144 3.3981 3.3981 2.7133 2.7133 2.1444 2.1444 2.0896 2.0896
H9 3.8415 4.8585 4.1411 3.3385 3.3385 2.0491 2.0491 1.0144 4.1786 4.1786 3.6146 3.6146 2.4657 2.4657 2.3470 2.3470
H10 2.1767 2.5377 2.4679 1.0962 3.4802 3.8956 2.1619 3.3981 4.1786 4.3206 1.7696 3.8298 4.1171 2.4570 4.9329 2.5160
H11 2.1767 2.5377 2.4679 3.4802 1.0962 2.1619 3.8956 3.3981 4.1786 4.3206 3.8298 1.7696 2.4570 4.1171 2.5160 4.9329
H12 2.1649 2.4847 3.0645 1.0971 2.8188 3.3328 2.1489 2.7133 3.6146 1.7696 3.8298 2.6701 4.0119 3.0579 4.1464 2.4631
H13 2.1649 2.4847 3.0645 2.8188 1.0971 2.1489 3.3328 2.7133 3.6146 3.8298 1.7696 2.6701 3.0579 4.0119 2.4631 4.1464
H14 2.7964 3.8029 2.6313 3.3214 2.1572 1.1096 2.7149 2.1444 2.4657 4.1171 2.4570 4.0119 3.0579 2.5260 1.7773 3.6993
H15 2.7964 3.8029 2.6313 2.1572 3.3214 2.7149 1.1096 2.1444 2.4657 2.4570 4.1171 3.0579 4.0119 2.5260 3.6993 1.7773
H16 3.4748 4.3172 3.8105 3.9039 2.1722 1.0953 3.3657 2.0896 2.3470 4.9329 2.5160 4.1464 2.4631 1.7773 3.6993 4.1669
H17 3.4748 4.3172 3.8105 2.1722 3.9039 3.3657 1.0953 2.0896 2.3470 2.5160 4.9329 2.4631 4.1464 3.6993 1.7773 4.1669
Maximum atom distance is 4.9329Å 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 110.584 C1 C5 C6 110.584
C4 C1 C5 110.797 C4 C7 N8 109.708
C5 C6 N8 109.708 C6 N8 C7 112.035
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H10 110.606 C1 C4 H12 109.630
C1 C5 H11 110.606 C1 C5 H13 109.630
H2 C1 H3 106.721 H2 C1 C4 110.588
H2 C1 C5 110.588 H3 C1 C4 109.017
H3 C1 C5 109.017 C4 C7 H15 108.586
C4 C7 H17 110.587 C5 C6 H14 108.586
C5 C6 H16 110.587 C6 C5 H11 109.724
C6 C5 H13 108.657 C6 N8 H9 110.099
C7 C4 H10 109.724 C7 C4 H12 108.657
C7 N8 H9 110.099 N8 C6 H14 112.014
N8 C6 H16 108.502 N8 C7 H15 112.014
N8 C7 H17 108.502 H10 C4 H12 107.567
H11 C5 H13 107.567 H14 C6 H16 107.428
H15 C7 H17 107.428

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