return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6287 1.3327 0.0000   1.4587 0.0000 0.2087
H2 0.5506 2.4217 0.0000   2.4765 0.0000 -0.1864
H3 1.6976 1.0957 0.0000   1.5468 0.0000 1.3000
C4 -0.0152 0.7493 1.2634   0.7117 1.2634 -0.2350
C5 -0.0152 0.7493 -1.2634   0.7117 -1.2634 -0.2350
C6 -0.0152 -0.7786 -1.2162   -0.7486 -1.2162 0.2146
C7 -0.0152 -0.7786 1.2162   -0.7486 1.2162 0.2146
N8 -0.6823 -1.2370 0.0000   -1.3830 0.0000 -0.2881
H9 -0.7692 -2.2444 0.0000   -2.3713 0.0000 -0.0747
H10 0.5124 1.0929 2.1559   1.1953 2.1559 0.1681
H11 0.5124 1.0929 -2.1559   1.1953 -2.1559 0.1681
H12 -1.0489 1.0946 1.3408   0.7375 1.3408 -1.3246
H13 -1.0489 1.0946 -1.3408   0.7375 -1.3408 -1.3246
H14 1.0282 -1.1343 -1.2806   -0.7815 -1.2806 1.3165
H15 1.0282 -1.1343 1.2806   -0.7815 1.2806 1.3165
H16 -0.5473 -1.1827 -2.0791   -1.2914 -2.0791 -0.1750
H17 -0.5473 -1.1827 2.0791   -1.2914 2.0791 -0.1750
Atom - Atom Distances (Å)
  C1 H2 H3 C4 C5 C6 C7 N8 H9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.0918 1.0949 1.5333 1.5333 2.5202 2.5202 2.8848 3.8405 2.1723 2.1723 2.1607 2.1607 2.8082 2.8082 3.4688 3.4688
H2 1.0918 1.7532 2.1710 2.1710 3.4701 3.4701 3.8608 4.8491 2.5328 2.5328 2.4733 2.4733 3.8097 3.8097 4.3035 4.3035
H3 1.0949 1.7532 2.1563 2.1563 2.8153 2.8153 3.3325 4.1523 2.4602 2.4602 3.0563 3.0563 2.6573 2.6573 3.8149 3.8149
C4 1.5333 2.1710 2.1563 2.5268 2.9126 1.5287 2.4467 3.3357 1.0922 3.4767 1.0927 2.8230 3.3330 2.1534 3.8972 2.1636
C5 1.5333 2.1710 2.1563 2.5268 1.5287 2.9126 2.4467 3.3357 3.4767 1.0922 2.8230 1.0927 2.1534 3.3330 2.1636 3.8972
C6 2.5202 3.4701 2.8153 2.9126 1.5287 2.4324 1.4609 2.0485 3.8925 2.1596 3.3340 2.1432 1.1042 2.7293 1.0913 3.3624
C7 2.5202 3.4701 2.8153 1.5287 2.9126 2.4324 1.4609 2.0485 2.1596 3.8925 2.1432 3.3340 2.7293 1.1042 3.3624 1.0913
N8 2.8848 3.8608 3.3325 2.4467 2.4467 1.4609 1.4609 1.0111 3.3916 3.3916 2.7145 2.7145 2.1392 2.1392 2.0842 2.0842
H9 3.8405 4.8491 4.1523 3.3357 3.3357 2.0485 2.0485 1.0111 4.1746 4.1746 3.6090 3.6090 2.4704 2.4704 2.3450 2.3450
H10 2.1723 2.5328 2.4602 1.0922 3.4767 3.8925 2.1596 3.3916 4.1746 4.3117 1.7613 3.8294 4.1275 2.4480 4.9230 2.5114
H11 2.1723 2.5328 2.4602 3.4767 1.0922 2.1596 3.8925 3.3916 4.1746 4.3117 3.8294 1.7613 2.4480 4.1275 2.5114 4.9230
H12 2.1607 2.4733 3.0563 1.0927 2.8230 3.3340 2.1432 2.7145 3.6090 1.7613 3.8294 2.6815 4.0192 3.0474 4.1392 2.4460
H13 2.1607 2.4733 3.0563 2.8230 1.0927 2.1432 3.3340 2.7145 3.6090 3.8294 1.7613 2.6815 3.0474 4.0192 2.4460 4.1392
H14 2.8082 3.8097 2.6573 3.3330 2.1534 1.1042 2.7293 2.1392 2.4704 4.1275 2.4480 4.0192 3.0474 2.5612 1.7669 3.7110
H15 2.8082 3.8097 2.6573 2.1534 3.3330 2.7293 1.1042 2.1392 2.4704 2.4480 4.1275 3.0474 4.0192 2.5612 3.7110 1.7669
H16 3.4688 4.3035 3.8149 3.8972 2.1636 1.0913 3.3624 2.0842 2.3450 4.9230 2.5114 4.1392 2.4460 1.7669 3.7110 4.1582
H17 3.4688 4.3035 3.8149 2.1636 3.8972 3.3624 1.0913 2.0842 2.3450 2.5114 4.9230 2.4460 4.1392 3.7110 1.7669 4.1582
Maximum atom distance is 4.9230Å 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 110.785 C1 C5 C6 110.785
C4 C1 C5 110.966 C4 C7 N8 109.833
C5 C6 N8 109.833 C6 N8 C7 112.711
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H10 110.535 C1 C4 H12 109.595
C1 C5 H11 110.535 C1 C5 H13 109.595
H2 C1 H3 106.603 H2 C1 C4 110.455
H2 C1 C5 110.455 H3 C1 C4 109.123
H3 C1 C5 109.123 C4 C7 H15 108.675
C4 C7 H17 110.225 C5 C6 H14 108.675
C5 C6 H16 110.225 C6 C5 H11 109.857
C6 C5 H13 108.545 C6 N8 H9 110.599
C7 C4 H10 109.857 C7 C4 H12 108.545
C7 N8 H9 110.599 N8 C6 H14 112.268
N8 C6 H16 108.627 N8 C7 H15 112.268
N8 C7 H17 108.627 H10 C4 H12 107.440
H11 C5 H13 107.440 H14 C6 H16 107.178
H15 C7 H17 107.178

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