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

mPW1PW91/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6326 1.3243 0.0000   -0.1961 0.6014 1.3243
H2 0.5661 2.4159 0.0000   -0.1754 0.5382 2.4159
H3 1.7012 1.0753 0.0000   -0.5273 1.6174 1.0753
C4 -0.0143 0.7461 1.2570   1.1995 0.3760 0.7461
C5 -0.0143 0.7461 -1.2570   -1.1907 -0.4032 0.7461
C6 -0.0143 -0.7764 -1.2063   -1.1425 -0.3875 -0.7764
C7 -0.0143 -0.7764 1.2063   1.1514 0.3603 -0.7764
N8 -0.6933 -1.2239 0.0000   0.2149 -0.6591 -1.2239
H9 -0.7728 -2.2320 0.0000   0.2395 -0.7347 -2.2320
H10 0.5098 1.0897 2.1536   1.8896 1.1521 1.0897
H11 0.5098 1.0897 -2.1536   -2.2056 -0.1828 1.0897
H12 -1.0509 1.0907 1.3296   1.5898 -0.5871 1.0907
H13 -1.0509 1.0907 -1.3296   -0.9384 -1.4112 1.0907
H14 1.0322 -1.1336 -1.2567   -1.5147 0.5919 -1.1336
H15 1.0322 -1.1336 1.2567   0.8749 1.3709 -1.1336
H16 -0.5384 -1.1841 -2.0746   -1.8056 -1.1548 -1.1841
H17 -0.5384 -1.1841 2.0746   2.1393 0.1311 -1.1841
Atom - Atom Distances (Å)
  C1 H2 H3 C4 C5 C6 C7 N8 H9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.0936 1.0973 1.5273 1.5273 2.5073 2.5073 2.8724 3.8239 2.1698 2.1698 2.1579 2.1579 2.7893 2.7893 3.4593 3.4593
H2 1.0936 1.7566 2.1691 2.1691 3.4616 3.4616 3.8514 4.8368 2.5298 2.5298 2.4776 2.4776 3.7941 3.7941 4.2992 4.2992
H3 1.0973 1.7566 2.1520 2.1520 2.7977 2.7977 3.3196 4.1302 2.4612 2.4612 3.0565 3.0565 2.6279 2.6279 3.7979 3.7979
C4 1.5273 2.1691 2.1520 2.5140 2.8959 1.5234 2.4335 3.3203 1.0939 3.4677 1.0948 2.8078 3.3086 2.1514 3.8858 2.1607
C5 1.5273 2.1691 2.1520 2.5140 1.5234 2.8959 2.4335 3.3203 3.4677 1.0939 2.8078 1.0948 2.1514 3.3086 2.1607 3.8858
C6 2.5073 3.4616 2.7977 2.8959 1.5234 2.4127 1.4548 2.0370 3.8790 2.1574 3.3154 2.1391 1.1069 2.6998 1.0930 3.3474
C7 2.5073 3.4616 2.7977 1.5234 2.8959 2.4127 1.4548 2.0370 2.1574 3.8790 2.1391 3.3154 2.6998 1.1069 3.3474 1.0930
N8 2.8724 3.8514 3.3196 2.4335 2.4335 1.4548 1.4548 1.0113 3.3820 3.3820 2.6931 2.6931 2.1365 2.1365 2.0807 2.0807
H9 3.8239 4.8368 4.1302 3.3203 3.3203 2.0370 2.0370 1.0113 4.1613 4.1613 3.5896 3.5896 2.4584 2.4584 2.3360 2.3360
H10 2.1698 2.5298 2.4612 1.0939 3.4677 3.8790 2.1574 3.3820 4.1613 4.3072 1.7648 3.8168 4.1044 2.4536 4.9139 2.5050
H11 2.1698 2.5298 2.4612 3.4677 1.0939 2.1574 3.8790 3.3820 4.1613 4.3072 3.8168 1.7648 2.4536 4.1044 2.5050 4.9139
H12 2.1579 2.4776 3.0565 1.0948 2.8078 3.3154 2.1391 2.6931 3.5896 1.7648 3.8168 2.6592 3.9969 3.0483 4.1262 2.4479
H13 2.1579 2.4776 3.0565 2.8078 1.0948 2.1391 3.3154 2.6931 3.5896 3.8168 1.7648 2.6592 3.0483 3.9969 2.4479 4.1262
H14 2.7893 3.7941 2.6279 3.3086 2.1514 1.1069 2.6998 2.1365 2.4584 4.1044 2.4536 3.9969 3.0483 2.5134 1.7715 3.6833
H15 2.7893 3.7941 2.6279 2.1514 3.3086 2.6998 1.1069 2.1365 2.4584 2.4536 4.1044 3.0483 3.9969 2.5134 3.6833 1.7715
H16 3.4593 4.2992 3.7979 3.8858 2.1607 1.0930 3.3474 2.0807 2.3360 4.9139 2.5050 4.1262 2.4479 1.7715 3.6833 4.1492
H17 3.4593 4.2992 3.7979 2.1607 3.8858 3.3474 1.0930 2.0807 2.3360 2.5050 4.9139 2.4479 4.1262 3.6833 1.7715 4.1492
Maximum atom distance is 4.9139Å 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 110.547 C1 C5 C6 110.547
C4 C1 C5 110.774 C4 C7 N8 109.572
C5 C6 N8 109.572 C6 N8 C7 112.033
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H10 110.658 C1 C4 H12 109.659
C1 C5 H11 110.658 C1 C5 H13 109.659
H2 C1 H3 106.600 H2 C1 C4 110.616
H2 C1 C5 110.616 H3 C1 C4 109.060
H3 C1 C5 109.060 C4 C7 H15 108.723
C4 C7 H17 110.265 C5 C6 H14 108.723
C5 C6 H16 110.265 C6 C5 H11 109.949
C6 C5 H13 108.468 C6 N8 H9 110.080
C7 C4 H10 109.949 C7 C4 H12 108.468
C7 N8 H9 110.080 N8 C6 H14 112.314
N8 C6 H16 108.673 N8 C7 H15 112.314
N8 C7 H17 108.673 H10 C4 H12 107.483
H11 C5 H13 107.483 H14 C6 H16 107.268
H15 C7 H17 107.268

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