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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

G4
This model chemistry uses a geometry from B3LYP/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6360 1.3315 0.0000   -0.1911 0.6066 1.3315
H2 0.5709 2.4252 0.0000   -0.1716 0.5445 2.4252
H3 1.7064 1.0815 0.0000   -0.5128 1.6275 1.0815
C4 -0.0153 0.7509 1.2638   1.2100 0.3652 0.7509
C5 -0.0153 0.7509 -1.2638   -1.2008 -0.3944 0.7509
C6 -0.0153 -0.7806 -1.2136   -1.1528 -0.3793 -0.7806
C7 -0.0153 -0.7806 1.2136   1.1620 0.3501 -0.7806
N8 -0.6937 -1.2318 0.0000   0.2085 -0.6616 -1.2318
H9 -0.7664 -2.2429 0.0000   0.2303 -0.7310 -2.2429
H10 0.5102 1.0937 2.1622   1.9089 1.1365 1.0937
H11 0.5102 1.0937 -2.1622   -2.2156 -0.1632 1.0937
H12 -1.0529 1.0988 1.3369   1.5915 -0.6024 1.0988
H13 -1.0529 1.0988 -1.3369   -0.9587 -1.4060 1.0988
H14 1.0332 -1.1373 -1.2703   -1.5221 0.6037 -1.1373
H15 1.0332 -1.1373 1.2703   0.9010 1.3672 -1.1373
H16 -0.5424 -1.1917 -2.0815   -1.8222 -1.1429 -1.1917
H17 -0.5424 -1.1917 2.0815   2.1483 0.1082 -1.1917
Atom - Atom Distances (Å)
  C1 H2 H3 C4 C5 C6 C7 N8 H9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.0957 1.0992 1.5358 1.5358 2.5215 2.5215 2.8876 3.8397 2.1788 2.1788 2.1665 2.1665 2.8047 2.8047 3.4768 3.4768
H2 1.0957 1.7592 2.1782 2.1782 3.4776 3.4776 3.8695 4.8559 2.5400 2.5400 2.4867 2.4867 3.8104 3.8104 4.3191 4.3191
H3 1.0992 1.7592 2.1612 2.1612 2.8115 2.8115 3.3334 4.1433 2.4710 2.4710 3.0661 3.0661 2.6438 2.6438 3.8154 3.8154
C4 1.5358 2.1782 2.1612 2.5277 2.9125 1.5323 2.4471 3.3353 1.0958 3.4830 1.0968 2.8216 3.3296 2.1598 3.9042 2.1726
C5 1.5358 2.1782 2.1612 2.5277 1.5323 2.9125 2.4471 3.3353 3.4830 1.0958 2.8216 1.0968 2.1598 3.3296 2.1726 3.9042
C6 2.5215 3.4776 2.8115 2.9125 1.5323 2.4271 1.4617 2.0433 3.8968 2.1654 3.3337 2.1503 1.1090 2.7196 1.0955 3.3622
C7 2.5215 3.4776 2.8115 1.5323 2.9125 2.4271 1.4617 2.0433 2.1654 3.8968 2.1503 3.3337 2.7196 1.1090 3.3622 1.0955
N8 2.8876 3.8695 3.3334 2.4471 2.4471 1.4617 1.4617 1.0138 3.3959 3.3959 2.7107 2.7107 2.1459 2.1459 2.0874 2.0874
H9 3.8397 4.8559 4.1433 3.3353 3.3353 2.0433 2.0433 1.0138 4.1759 4.1759 3.6106 3.6106 2.4646 2.4646 2.3426 2.3426
H10 2.1788 2.5400 2.4710 1.0958 3.4830 3.8968 2.1654 3.3959 4.1759 4.3243 1.7676 3.8323 4.1271 2.4589 4.9335 2.5175
H11 2.1788 2.5400 2.4710 3.4830 1.0958 2.1654 3.8968 3.3959 4.1759 4.3243 3.8323 1.7676 2.4589 4.1271 2.5175 4.9335
H12 2.1665 2.4867 3.0661 1.0968 2.8216 3.3337 2.1503 2.7107 3.6106 1.7676 3.8323 2.6738 4.0186 3.0588 4.1464 2.4620
H13 2.1665 2.4867 3.0661 2.8216 1.0968 2.1503 3.3337 2.7107 3.6106 3.8323 1.7676 2.6738 3.0588 4.0186 2.4620 4.1464
H14 2.8047 3.8104 2.6438 3.3296 2.1598 1.1090 2.7196 2.1459 2.4646 4.1271 2.4589 4.0186 3.0588 2.5406 1.7730 3.7040
H15 2.8047 3.8104 2.6438 2.1598 3.3296 2.7196 1.1090 2.1459 2.4646 2.4589 4.1271 3.0588 4.0186 2.5406 3.7040 1.7730
H16 3.4768 4.3191 3.8154 3.9042 2.1726 1.0955 3.3622 2.0874 2.3426 4.9335 2.5175 4.1464 2.4620 1.7730 3.7040 4.1630
H17 3.4768 4.3191 3.8154 2.1726 3.9042 3.3622 1.0955 2.0874 2.3426 2.5175 4.9335 2.4620 4.1464 3.7040 1.7730 4.1630
Maximum atom distance is 4.9335Å 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 110.632 C1 C5 C6 110.632
C4 C1 C5 110.801 C4 C7 N8 109.705
C5 C6 N8 109.705 C6 N8 C7 112.578
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H10 110.611 C1 C4 H12 109.611
C1 C5 H11 110.611 C1 C5 H13 109.611
H2 C1 H3 106.599 H2 C1 C4 110.537
H2 C1 C5 110.537 H3 C1 C4 109.128
H3 C1 C5 109.128 C4 C7 H15 108.651
C4 C7 H17 110.255 C5 C6 H14 108.651
C5 C6 H16 110.255 C6 C5 H11 109.876
C6 C5 H13 108.577 C6 N8 H9 110.310
C7 C4 H10 109.876 C7 C4 H12 108.577
C7 N8 H9 110.310 N8 C6 H14 112.539
N8 C6 H16 108.581 N8 C7 H15 112.539
N8 C7 H17 108.581 H10 C4 H12 107.456
H11 C5 H13 107.456 H14 C6 H16 107.075
H15 C7 H17 107.075

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