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

MP2=FULL/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6435 1.3064 0.0000   1.4407 0.0000 0.2125
H2 0.5919 2.3914 0.0000   2.4578 0.0000 -0.1690
H3 1.6989 1.0348 0.0000   1.5054 0.0000 1.3003
C4 -0.0145 0.7425 1.2473   0.7024 1.2473 -0.2412
C5 -0.0145 0.7425 -1.2473   0.7024 -1.2473 -0.2412
C6 -0.0145 -0.7706 -1.1989   -0.7380 -1.1989 0.2222
C7 -0.0145 -0.7706 1.1989   -0.7380 1.1989 0.2222
N8 -0.7035 -1.2088 0.0000   -1.3662 0.0000 -0.2995
H9 -0.7840 -2.2147 0.0000   -2.3484 0.0000 -0.0681
H10 0.5055 1.0826 2.1390   1.1854 2.1390 0.1496
H11 0.5055 1.0826 -2.1390   1.1854 -2.1390 0.1496
H12 -1.0444 1.0869 1.3062   0.7148 1.3062 -1.3271
H13 -1.0444 1.0869 -1.3062   0.7148 -1.3062 -1.3271
H14 1.0254 -1.1226 -1.2399   -0.7546 -1.2399 1.3199
H15 1.0254 -1.1226 1.2399   -0.7546 1.2399 1.3199
H16 -0.5341 -1.1722 -2.0634   -1.2795 -2.0634 -0.1494
H17 -0.5341 -1.1722 2.0634   -1.2795 2.0634 -0.1494
Atom - Atom Distances (Å)
  C1 H2 H3 C4 C5 C6 C7 N8 H9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.0863 1.0898 1.5188 1.5188 2.4868 2.4868 2.8532 3.7995 2.1551 2.1551 2.1455 2.1455 2.7537 2.7537 3.4334 3.4334
H2 1.0863 1.7510 2.1547 2.1547 3.4356 3.4356 3.8262 4.8072 2.5091 2.5091 2.4668 2.4668 3.7515 3.7515 4.2691 4.2691
H3 1.0898 1.7510 2.1394 2.1394 2.7627 2.7627 3.2872 4.0896 2.4498 2.4498 3.0388 3.0388 2.5779 2.5779 3.7570 3.7570
C4 1.5188 2.1547 2.1394 2.4947 2.8763 1.5138 2.4162 3.3005 1.0868 3.4429 1.0876 2.7748 3.2781 2.1354 3.8597 2.1452
C5 1.5188 2.1547 2.1394 2.4947 1.5138 2.8763 2.4162 3.3005 3.4429 1.0868 2.7748 1.0876 2.1354 3.2781 2.1452 3.8597
C6 2.4868 3.4356 2.7627 2.8763 1.5138 2.3977 1.4505 2.0285 3.8530 2.1421 3.2842 2.1266 1.0986 2.6745 1.0857 3.3278
C7 2.4868 3.4356 2.7627 1.5138 2.8763 2.3977 1.4505 2.0285 2.1421 3.8530 2.1266 3.2842 2.6745 1.0986 3.3278 1.0857
N8 2.8532 3.8262 3.2872 2.4162 2.4162 1.4505 1.4505 1.0091 3.3597 3.3597 2.6632 2.6632 2.1293 2.1293 2.0707 2.0707
H9 3.7995 4.8072 4.0896 3.3005 3.3005 2.0285 2.0285 1.0091 4.1365 4.1365 3.5602 3.5602 2.4503 2.4503 2.3253 2.3253
H10 2.1551 2.5091 2.4498 1.0868 3.4429 3.8530 2.1421 3.3597 4.1365 4.2779 1.7595 3.7777 4.0682 2.4376 4.8811 2.4841
H11 2.1551 2.5091 2.4498 3.4429 1.0868 2.1421 3.8530 3.3597 4.1365 4.2779 3.7777 1.7595 2.4376 4.0682 2.4841 4.8811
H12 2.1455 2.4668 3.0388 1.0876 2.7748 3.2842 2.1266 2.6632 3.5602 1.7595 3.7777 2.6123 3.9558 3.0283 4.0888 2.4368
H13 2.1455 2.4668 3.0388 2.7748 1.0876 2.1266 3.2842 2.6632 3.5602 3.7777 1.7595 2.6123 3.0283 3.9558 2.4368 4.0888
H14 2.7537 3.7515 2.5779 3.2781 2.1354 1.0986 2.6745 2.1293 2.4503 4.0682 2.4376 3.9558 3.0283 2.4798 1.7642 3.6533
H15 2.7537 3.7515 2.5779 2.1354 3.2781 2.6745 1.0986 2.1293 2.4503 2.4376 4.0682 3.0283 3.9558 2.4798 3.6533 1.7642
H16 3.4334 4.2691 3.7570 3.8597 2.1452 1.0857 3.3278 2.0707 2.3253 4.8811 2.4841 4.0888 2.4368 1.7642 3.6533 4.1269
H17 3.4334 4.2691 3.7570 2.1452 3.8597 3.3278 1.0857 2.0707 2.3253 2.4841 4.8811 2.4368 4.0888 3.6533 1.7642 4.1269
Maximum atom distance is 4.8811Å 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 110.169 C1 C5 C6 110.169
C4 C1 C5 110.423 C4 C7 N8 109.174
C5 C6 N8 109.174 C6 N8 C7 111.481
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H10 110.506 C1 C4 H12 109.698
C1 C5 H11 110.506 C1 C5 H13 109.698
H2 C1 H3 107.152 H2 C1 C4 110.504
H2 C1 C5 110.504 H3 C1 C4 109.089
H3 C1 C5 109.089 C4 C7 H15 108.606
C4 C7 H17 110.136 C5 C6 H14 108.606
C5 C6 H16 110.136 C6 C5 H11 109.824
C6 C5 H13 108.560 C6 N8 H9 109.819
C7 C4 H10 109.824 C7 C4 H12 108.560
C7 N8 H9 109.819 N8 C6 H14 112.561
N8 C6 H16 108.607 N8 C7 H15 112.561
N8 C7 H17 108.607 H10 C4 H12 108.034
H11 C5 H13 108.034 H14 C6 H16 107.739
H15 C7 H17 107.739

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