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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

B3LYPultrafine/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6280 1.3331 0.0000   1.4587 0.0000 0.2095
H2 0.5497 2.4221 0.0000   2.4768 0.0000 -0.1847
H3 1.6970 1.0964 0.0000   1.5458 0.0000 1.3009
C4 -0.0158 0.7500 1.2635   0.7124 1.2635 -0.2350
C5 -0.0158 0.7500 -1.2635   0.7124 -1.2635 -0.2350
C6 -0.0158 -0.7780 -1.2177   -0.7484 -1.2177 0.2131
C7 -0.0158 -0.7780 1.2177   -0.7484 1.2177 0.2131
N8 -0.6789 -1.2401 0.0000   -1.3846 0.0000 -0.2854
H9 -0.7679 -2.2471 0.0000   -2.3735 0.0000 -0.0752
H10 0.5123 1.0935 2.1555   1.1957 2.1555 0.1691
H11 0.5123 1.0935 -2.1555   1.1957 -2.1555 0.1691
H12 -1.0492 1.0960 1.3413   0.7401 1.3413 -1.3245
H13 -1.0492 1.0960 -1.3413   0.7401 -1.3413 -1.3245
H14 1.0272 -1.1339 -1.2818   -0.7828 -1.2818 1.3145
H15 1.0272 -1.1339 1.2818   -0.7828 1.2818 1.3145
H16 -0.5486 -1.1824 -2.0798   -1.2913 -2.0798 -0.1778
H17 -0.5486 -1.1824 2.0798   -1.2913 2.0798 -0.1778
Atom - Atom Distances (Å)
  C1 H2 H3 C4 C5 C6 C7 N8 H9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.0918 1.0948 1.5332 1.5332 2.5207 2.5207 2.8860 3.8427 2.1719 2.1719 2.1607 2.1607 2.8086 2.8086 3.4696 3.4696
H2 1.0918 1.7532 2.1707 2.1707 3.4703 3.4703 3.8627 4.8515 2.5323 2.5323 2.4727 2.4727 3.8099 3.8099 4.3039 4.3039
H3 1.0948 1.7532 2.1563 2.1563 2.8160 2.8160 3.3322 4.1538 2.4596 2.4596 3.0563 3.0563 2.6582 2.6582 3.8159 3.8159
C4 1.5332 2.1707 2.1563 2.5270 2.9140 1.5287 2.4488 3.3384 1.0921 3.4765 1.0926 2.8236 3.3340 2.1534 3.8981 2.1644
C5 1.5332 2.1707 2.1563 2.5270 1.5287 2.9140 2.4488 3.3384 3.4765 1.0921 2.8236 1.0926 2.1534 3.3340 2.1644 3.8981
C6 2.5207 3.4703 2.8160 2.9140 1.5287 2.4355 1.4615 2.0510 3.8936 2.1589 3.3360 2.1436 1.1038 2.7317 1.0912 3.3647
C7 2.5207 3.4703 2.8160 1.5287 2.9140 2.4355 1.4615 2.0510 2.1589 3.8936 2.1436 3.3360 2.7317 1.1038 3.3647 1.0912
N8 2.8860 3.8627 3.3322 2.4488 2.4488 1.4615 1.4615 1.0110 3.3927 3.3927 2.7191 2.7191 2.1366 2.1366 2.0846 2.0846
H9 3.8427 4.8515 4.1538 3.3384 3.3384 2.0510 2.0510 1.0110 4.1767 4.1767 3.6131 3.6131 2.4707 2.4707 2.3467 2.3467
H10 2.1719 2.5323 2.4596 1.0921 3.4765 3.8936 2.1589 3.3927 4.1767 4.3110 1.7611 3.8297 4.1281 2.4474 4.9237 2.5122
H11 2.1719 2.5323 2.4596 3.4765 1.0921 2.1589 3.8936 3.3927 4.1767 4.3110 3.8297 1.7611 2.4474 4.1281 2.5122 4.9237
H12 2.1607 2.4727 3.0563 1.0926 2.8236 3.3360 2.1436 2.7191 3.6131 1.7611 3.8297 2.6827 4.0205 3.0475 4.1407 2.4468
H13 2.1607 2.4727 3.0563 2.8236 1.0926 2.1436 3.3360 2.7191 3.6131 3.8297 1.7611 2.6827 3.0475 4.0205 2.4468 4.1407
H14 2.8086 3.8099 2.6582 3.3340 2.1534 1.1038 2.7317 2.1366 2.4707 4.1281 2.4474 4.0205 3.0475 2.5637 1.7670 3.7129
H15 2.8086 3.8099 2.6582 2.1534 3.3340 2.7317 1.1038 2.1366 2.4707 2.4474 4.1281 3.0475 4.0205 2.5637 3.7129 1.7670
H16 3.4696 4.3039 3.8159 3.8981 2.1644 1.0912 3.3647 2.0846 2.3467 4.9237 2.5122 4.1407 2.4468 1.7670 3.7129 4.1595
H17 3.4696 4.3039 3.8159 2.1644 3.8981 3.3647 1.0912 2.0846 2.3467 2.5122 4.9237 2.4468 4.1407 3.7129 1.7670 4.1595
Maximum atom distance is 4.9237Å 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 110.822 C1 C5 C6 110.822
C4 C1 C5 110.986 C4 C7 N8 109.934
C5 C6 N8 109.934 C6 N8 C7 112.855
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H10 110.516 C1 C4 H12 109.601
C1 C5 H11 110.516 C1 C5 H13 109.601
H2 C1 H3 106.600 H2 C1 C4 110.437
H2 C1 C5 110.437 H3 C1 C4 109.132
H3 C1 C5 109.132 C4 C7 H15 108.693
C4 C7 H17 110.293 C5 C6 H14 108.693
C5 C6 H16 110.293 C6 C5 H11 109.807
C6 C5 H13 108.580 C6 N8 H9 110.784
C7 C4 H10 109.807 C7 C4 H12 108.580
C7 N8 H9 110.784 N8 C6 H14 112.033
N8 C6 H16 108.632 N8 C7 H15 112.033
N8 C7 H17 108.632 H10 C4 H12 107.432
H11 C5 H13 107.432 H14 C6 H16 107.221
H15 C7 H17 107.221

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