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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/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6315 1.3252 0.0000   1.4527 0.0000 0.2114
H2 0.5574 2.4135 0.0000   2.4704 0.0000 -0.1812
H3 1.6979 1.0791 0.0000   1.5329 0.0000 1.3029
C4 -0.0156 0.7474 1.2572   0.7093 1.2572 -0.2359
C5 -0.0156 0.7474 -1.2572   0.7093 -1.2572 -0.2359
C6 -0.0156 -0.7753 -1.2092   -0.7453 -1.2092 0.2144
C7 -0.0156 -0.7753 1.2092   -0.7453 1.2092 0.2144
N8 -0.6849 -1.2310 0.0000   -1.3785 0.0000 -0.2903
H9 -0.7692 -2.2363 0.0000   -2.3638 0.0000 -0.0735
H10 0.5116 1.0892 2.1493   1.1917 2.1493 0.1666
H11 0.5116 1.0892 -2.1493   1.1917 -2.1493 0.1666
H12 -1.0488 1.0937 1.3303   0.7347 1.3303 -1.3254
H13 -1.0488 1.0937 -1.3303   0.7347 -1.3303 -1.3254
H14 1.0272 -1.1308 -1.2629   -0.7765 -1.2629 1.3156
H15 1.0272 -1.1308 1.2629   -0.7765 1.2629 1.3156
H16 -0.5431 -1.1797 -2.0736   -1.2875 -2.0736 -0.1700
H17 -0.5431 -1.1797 2.0736   -1.2875 2.0736 -0.1700
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 1.5275 1.5275 2.5086 2.5086 2.8753 3.8271 2.1655 2.1655 2.1557 2.1557 2.7899 2.7899 3.4575 3.4575
H2 1.0908 1.7554 2.1645 2.1645 3.4582 3.4582 3.8505 4.8354 2.5250 2.5250 2.4682 2.4682 3.7918 3.7918 4.2921 4.2921
H3 1.0945 1.7554 2.1510 2.1510 2.7995 2.7995 3.3188 4.1327 2.4550 2.4550 3.0520 3.0520 2.6322 2.6322 3.7979 3.7979
C4 1.5275 2.1645 2.1510 2.5145 2.8985 1.5234 2.4377 3.3243 1.0911 3.4640 1.0922 2.8077 3.3115 2.1482 3.8841 2.1583
C5 1.5275 2.1645 2.1510 2.5145 1.5234 2.8985 2.4377 3.3243 3.4640 1.0911 2.8077 1.0922 2.1482 3.3115 2.1583 3.8841
C6 2.5086 3.4582 2.7995 2.8985 1.5234 2.4183 1.4552 2.0407 3.8773 2.1536 3.3181 2.1391 1.1030 2.7065 1.0904 3.3493
C7 2.5086 3.4582 2.7995 1.5234 2.8985 2.4183 1.4552 2.0407 2.1536 3.8773 2.1391 3.3181 2.7065 1.1030 3.3493 1.0904
N8 2.8753 3.8505 3.3188 2.4377 2.4377 1.4552 1.4552 1.0089 3.3815 3.3815 2.7031 2.7031 2.1299 2.1299 2.0790 2.0790
H9 3.8271 4.8354 4.1327 3.3243 3.3243 2.0407 2.0407 1.0089 4.1616 4.1616 3.5968 3.5968 2.4585 2.4585 2.3382 2.3382
H10 2.1655 2.5250 2.4550 1.0911 3.4640 3.8773 2.1536 3.3815 4.1616 4.2986 1.7623 3.8135 4.1033 2.4454 4.9084 2.5032
H11 2.1655 2.5250 2.4550 3.4640 1.0911 2.1536 3.8773 3.3815 4.1616 4.2986 3.8135 1.7623 2.4454 4.1033 2.5032 4.9084
H12 2.1557 2.4682 3.0520 1.0922 2.8077 3.3181 2.1391 2.7031 3.5968 1.7623 3.8135 2.6606 3.9979 3.0435 4.1244 2.4447
H13 2.1557 2.4682 3.0520 2.8077 1.0922 2.1391 3.3181 2.7031 3.5968 3.8135 1.7623 2.6606 3.0435 3.9979 2.4447 4.1244
H14 2.7899 3.7918 2.6322 3.3115 2.1482 1.1030 2.7065 2.1299 2.4585 4.1033 2.4454 3.9979 3.0435 2.5258 1.7679 3.6879
H15 2.7899 3.7918 2.6322 2.1482 3.3115 2.7065 1.1030 2.1299 2.4585 2.4454 4.1033 3.0435 3.9979 2.5258 3.6879 1.7679
H16 3.4575 4.2921 3.7979 3.8841 2.1583 1.0904 3.3493 2.0790 2.3382 4.9084 2.5032 4.1244 2.4447 1.7679 3.6879 4.1471
H17 3.4575 4.2921 3.7979 2.1583 3.8841 3.3493 1.0904 2.0790 2.3382 2.5032 4.9084 2.4447 4.1244 3.6879 1.7679 4.1471
Maximum atom distance is 4.9084Å 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 110.620 C1 C5 C6 110.620
C4 C1 C5 110.784 C4 C7 N8 109.828
C5 C6 N8 109.828 C6 N8 C7 112.384
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H10 110.470 C1 C4 H12 109.624
C1 C5 H11 110.470 C1 C5 H13 109.624
H2 C1 H3 106.890 H2 C1 C4 110.407
H2 C1 C5 110.407 H3 C1 C4 109.128
H3 C1 C5 109.128 C4 C7 H15 108.697
C4 C7 H17 110.221 C5 C6 H14 108.697
C5 C6 H16 110.221 C6 C5 H11 109.811
C6 C5 H13 108.607 C6 N8 H9 110.517
C7 C4 H10 109.811 C7 C4 H12 108.607
C7 N8 H9 110.517 N8 C6 H14 111.987
N8 C6 H16 108.666 N8 C7 H15 111.987
N8 C7 H17 108.666 H10 C4 H12 107.638
H11 C5 H13 107.638 H14 C6 H16 107.413
H15 C7 H17 107.413

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