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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

wB97X-D/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6320 1.3250 0.0000   1.4528 0.0000 0.2108
H2 0.5582 2.4133 0.0000   2.4703 0.0000 -0.1824
H3 1.6984 1.0786 0.0000   1.5336 0.0000 1.3023
C4 -0.0151 0.7467 1.2572   0.7087 1.2572 -0.2358
C5 -0.0151 0.7467 -1.2572   0.7087 -1.2572 -0.2358
C6 -0.0151 -0.7759 -1.2079   -0.7455 -1.2079 0.2156
C7 -0.0151 -0.7759 1.2079   -0.7455 1.2079 0.2156
N8 -0.6878 -1.2283 0.0000   -1.3769 0.0000 -0.2927
H9 -0.7699 -2.2340 0.0000   -2.3618 0.0000 -0.0729
H10 0.5116 1.0887 2.1496   1.1914 2.1496 0.1658
H11 0.5116 1.0887 -2.1496   1.1914 -2.1496 0.1658
H12 -1.0486 1.0926 1.3300   0.7326 1.3300 -1.3253
H13 -1.0486 1.0926 -1.3300   0.7326 -1.3300 -1.3253
H14 1.0280 -1.1314 -1.2620   -0.7758 -1.2620 1.3172
H15 1.0280 -1.1314 1.2620   -0.7758 1.2620 1.3172
H16 -0.5421 -1.1799 -2.0729   -1.2876 -2.0729 -0.1679
H17 -0.5421 -1.1799 2.0729   -1.2876 2.0729 -0.1679
Atom - Atom Distances (Å)
  C1 H2 H3 C4 C5 C6 C7 N8 H9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.0908 1.0945 1.5276 1.5276 2.5083 2.5083 2.8742 3.8251 2.1659 2.1659 2.1557 2.1557 2.7899 2.7899 3.4569 3.4569
H2 1.0908 1.7554 2.1648 2.1648 3.4581 3.4581 3.8488 4.8333 2.5254 2.5254 2.4687 2.4687 3.7919 3.7919 4.2917 4.2917
H3 1.0945 1.7554 2.1510 2.1510 2.7990 2.7990 3.3190 4.1310 2.4555 2.4555 3.0520 3.0520 2.6318 2.6318 3.7971 3.7971
C4 1.5276 2.1648 2.1510 2.5144 2.8975 1.5234 2.4359 3.3219 1.0912 3.4642 1.0922 2.8073 3.3109 2.1484 3.8832 2.1576
C5 1.5276 2.1648 2.1510 2.5144 1.5234 2.8975 2.4359 3.3219 3.4642 1.0912 2.8073 1.0922 2.1484 3.3109 2.1576 3.8832
C6 2.5083 3.4581 2.7990 2.8975 1.5234 2.4158 1.4547 2.0383 3.8765 2.1542 3.3167 2.1387 1.1034 2.7046 1.0905 3.3474
C7 2.5083 3.4581 2.7990 1.5234 2.8975 2.4158 1.4547 2.0383 2.1542 3.8765 2.1387 3.3167 2.7046 1.1034 3.3474 1.0905
N8 2.8742 3.8488 3.3190 2.4359 2.4359 1.4547 1.4547 1.0091 3.3805 3.3805 2.6991 2.6991 2.1321 2.1321 2.0786 2.0786
H9 3.8251 4.8333 4.1310 3.3219 3.3219 2.0383 2.0383 1.0091 4.1597 4.1597 3.5934 3.5934 2.4578 2.4578 2.3366 2.3366
H10 2.1659 2.5254 2.4555 1.0912 3.4642 3.8765 2.1542 3.3805 4.1597 4.2992 1.7624 3.8133 4.1030 2.4461 4.9078 2.5025
H11 2.1659 2.5254 2.4555 3.4642 1.0912 2.1542 3.8765 3.3805 4.1597 4.2992 3.8133 1.7624 2.4461 4.1030 2.5025 4.9078
H12 2.1557 2.4687 3.0520 1.0922 2.8073 3.3167 2.1387 2.6991 3.5934 1.7624 3.8133 2.6599 3.9971 3.0435 4.1232 2.4439
H13 2.1557 2.4687 3.0520 2.8073 1.0922 2.1387 3.3167 2.6991 3.5934 3.8133 1.7624 2.6599 3.0435 3.9971 2.4439 4.1232
H14 2.7899 3.7919 2.6318 3.3109 2.1484 1.1034 2.7046 2.1321 2.4578 4.1030 2.4461 3.9971 3.0435 2.5240 1.7678 3.6864
H15 2.7899 3.7919 2.6318 2.1484 3.3109 2.7046 1.1034 2.1321 2.4578 2.4461 4.1030 3.0435 3.9971 2.5240 3.6864 1.7678
H16 3.4569 4.2917 3.7971 3.8832 2.1576 1.0905 3.3474 2.0786 2.3366 4.9078 2.5025 4.1232 2.4439 1.7678 3.6864 4.1458
H17 3.4569 4.2917 3.7971 2.1576 3.8832 3.3474 1.0905 2.0786 2.3366 2.5025 4.9078 2.4439 4.1232 3.6864 1.7678 4.1458
Maximum atom distance is 4.9078Å 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 110.590 C1 C5 C6 110.590
C4 C1 C5 110.770 C4 C7 N8 109.735
C5 C6 N8 109.735 C6 N8 C7 112.267
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H10 110.487 C1 C4 H12 109.619
C1 C5 H11 110.487 C1 C5 H13 109.619
H2 C1 H3 106.888 H2 C1 C4 110.424
H2 C1 C5 110.424 H3 C1 C4 109.119
H3 C1 C5 109.119 C4 C7 H15 108.692
C4 C7 H17 110.159 C5 C6 H14 108.692
C5 C6 H16 110.159 C6 C5 H11 109.856
C6 C5 H13 108.581 C6 N8 H9 110.337
C7 C4 H10 109.856 C7 C4 H12 108.581
C7 N8 H9 110.337 N8 C6 H14 112.189
N8 C6 H16 108.660 N8 C7 H15 112.189
N8 C7 H17 108.660 H10 C4 H12 107.639
H11 C5 H13 107.639 H14 C6 H16 107.375
H15 C7 H17 107.375

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