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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C5H11N (Piperidine)
1A' NH axial
1910171554
InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 INChIKey=NQRYJNQNLNOLGT-UHFFFAOYSA-N
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6419 |
1.3171 |
0.0000 |
|
-0.1858 |
0.6144 |
1.3171 |
| H2 |
0.5785 |
2.4052 |
0.0000 |
|
-0.1674 |
0.5538 |
2.4052 |
| H3 |
1.7054 |
1.0661 |
0.0000 |
|
-0.4935 |
1.6324 |
1.0661 |
| C4 |
-0.0083 |
0.7407 |
1.2556 |
|
1.2042 |
0.3555 |
0.7407 |
| C5 |
-0.0083 |
0.7407 |
-1.2556 |
|
-1.1994 |
-0.3713 |
0.7407 |
| C6 |
-0.0083 |
-0.7861 |
-1.2081 |
|
-1.1540 |
-0.3575 |
-0.7861 |
| C7 |
-0.0083 |
-0.7861 |
1.2081 |
|
1.1588 |
0.3417 |
-0.7861 |
| N8 |
-0.6079 |
-1.3379 |
0.0000 |
|
0.1759 |
-0.5819 |
-1.3379 |
| H9 |
-1.5982 |
-1.1331 |
0.0000 |
|
0.4625 |
-1.5298 |
-1.1331 |
| H10 |
0.5071 |
1.0897 |
2.1515 |
|
1.9127 |
1.1081 |
1.0897 |
| H11 |
0.5071 |
1.0897 |
-2.1515 |
|
-2.2062 |
-0.1372 |
1.0897 |
| H12 |
-1.0395 |
1.0961 |
1.3265 |
|
1.5705 |
-0.6111 |
1.0961 |
| H13 |
-1.0395 |
1.0961 |
-1.3265 |
|
-0.9689 |
-1.3788 |
1.0961 |
| H14 |
1.0200 |
-1.1501 |
-1.2583 |
|
-1.4997 |
0.6122 |
-1.1501 |
| H15 |
1.0200 |
-1.1501 |
1.2583 |
|
0.9093 |
1.3405 |
-1.1501 |
| H16 |
-0.5296 |
-1.2007 |
-2.0698 |
|
-1.8280 |
-1.1059 |
-1.2007 |
| H17 |
-0.5296 |
-1.2007 |
2.0698 |
|
2.1345 |
0.0921 |
-1.2007 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
C5 |
C6 |
C7 |
N8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.0900 |
1.0928 |
1.5269 |
1.5269 |
2.5111 |
2.5111 |
2.9344 |
3.3198 |
2.1677 |
2.1677 |
2.1529 |
2.1529 |
2.7952 |
2.7952 |
3.4635 |
3.4635 |
| H2 |
1.0900 |
| 1.7501 |
2.1660 |
2.1660 |
3.4624 |
3.4624 |
3.9266 |
4.1542 |
2.5229 |
2.5229 |
2.4680 |
2.4680 |
3.7972 |
3.7972 |
4.3029 |
4.3029 |
| H3 |
1.0928 |
1.7501 |
| 2.1492 |
2.1492 |
2.7977 |
2.7977 |
3.3363 |
3.9687 |
2.4628 |
2.4628 |
3.0487 |
3.0487 |
2.6391 |
2.6391 |
3.7971 |
3.7971 |
| C4 |
1.5269 |
2.1660 |
2.1492 |
| 2.5111 |
2.8984 |
1.5275 |
2.5013 |
2.7596 |
1.0910 |
3.4635 |
1.0930 |
2.8029 |
3.3094 |
2.1523 |
3.8858 |
2.1688 |
| C5 |
1.5269 |
2.1660 |
2.1492 |
2.5111 |
|
1.5275 |
2.8984 |
2.5013 |
2.7596 |
3.4635 |
1.0910 |
2.8029 |
1.0930 |
2.1523 |
3.3094 |
2.1688 |
3.8858 |
| C6 |
2.5111 |
3.4624 |
2.7977 |
2.8984 |
1.5275 |
| 2.4162 |
1.4572 |
2.0268 |
3.8822 |
2.1620 |
3.3211 |
2.1494 |
1.0919 |
2.6968 |
1.0891 |
3.3449 |
| C7 |
2.5111 |
3.4624 |
2.7977 |
1.5275 |
2.8984 |
2.4162 |
|
1.4572 |
2.0268 |
2.1620 |
3.8822 |
2.1494 |
3.3211 |
2.6968 |
1.0919 |
3.3449 |
1.0891 |
| N8 |
2.9344 |
3.9266 |
3.3363 |
2.5013 |
2.5013 |
1.4572 |
1.4572 |
|
1.0113 |
3.4301 |
3.4301 |
2.8053 |
2.8053 |
2.0661 |
2.0661 |
2.0759 |
2.0759 |
| H9 |
3.3198 |
4.1542 |
3.9687 |
2.7596 |
2.7596 |
2.0268 |
2.0268 |
1.0113 |
| 3.7419 |
3.7419 |
2.6535 |
2.6535 |
2.9049 |
2.9049 |
2.3304 |
2.3304 |
| H10 |
2.1677 |
2.5229 |
2.4628 |
1.0910 |
3.4635 |
3.8822 |
2.1620 |
3.4301 |
3.7419 |
| 4.3031 |
1.7529 |
3.8064 |
4.1118 |
2.4653 |
4.9133 |
2.5154 |
| H11 |
2.1677 |
2.5229 |
2.4628 |
3.4635 |
1.0910 |
2.1620 |
3.8822 |
3.4301 |
3.7419 |
4.3031 |
| 3.8064 |
1.7529 |
2.4653 |
4.1118 |
2.5154 |
4.9133 |
| H12 |
2.1529 |
2.4680 |
3.0487 |
1.0930 |
2.8029 |
3.3211 |
2.1494 |
2.8053 |
2.6535 |
1.7529 |
3.8064 |
| 2.6529 |
3.9960 |
3.0482 |
4.1316 |
2.4673 |
| H13 |
2.1529 |
2.4680 |
3.0487 |
2.8029 |
1.0930 |
2.1494 |
3.3211 |
2.8053 |
2.6535 |
3.8064 |
1.7529 |
2.6529 |
| 3.0482 |
3.9960 |
2.4673 |
4.1316 |
| H14 |
2.7952 |
3.7972 |
2.6391 |
3.3094 |
2.1523 |
1.0919 |
2.6968 |
2.0661 |
2.9049 |
4.1118 |
2.4653 |
3.9960 |
3.0482 |
| 2.5166 |
1.7499 |
3.6716 |
| H15 |
2.7952 |
3.7972 |
2.6391 |
2.1523 |
3.3094 |
2.6968 |
1.0919 |
2.0661 |
2.9049 |
2.4653 |
4.1118 |
3.0482 |
3.9960 |
2.5166 |
| 3.6716 |
1.7499 |
| H16 |
3.4635 |
4.3029 |
3.7971 |
3.8858 |
2.1688 |
1.0891 |
3.3449 |
2.0759 |
2.3304 |
4.9133 |
2.5154 |
4.1316 |
2.4673 |
1.7499 |
3.6716 |
| 4.1397 |
| H17 |
3.4635 |
4.3029 |
3.7971 |
2.1688 |
3.8858 |
3.3449 |
1.0891 |
2.0759 |
2.3304 |
2.5154 |
4.9133 |
2.4673 |
4.1316 |
3.6716 |
1.7499 |
4.1397 |
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Maximum atom distance is 4.9133Å
between atoms H10 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C7 |
110.595 |
|
C1 |
C5 |
C6 |
110.595 |
|
C4 |
C1 |
C5 |
110.635 |
|
C4 |
C7 |
N8 |
113.843 |
|
C5 |
C6 |
N8 |
113.843 |
|
C6 |
N8 |
C7 |
111.999 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
110.698 |
|
C1 |
C4 |
H12 |
109.409 |
|
C1 |
C5 |
H11 |
110.698 |
|
C1 |
C5 |
H13 |
109.409 |
|
H2 |
C1 |
H3 |
106.607 |
|
H2 |
C1 |
C4 |
110.616 |
|
H2 |
C1 |
C5 |
110.616 |
|
H3 |
C1 |
C4 |
109.131 |
|
H3 |
C1 |
C5 |
109.131 |
|
C4 |
C7 |
H15 |
109.376 |
|
C4 |
C7 |
H17 |
110.848 |
|
C5 |
C6 |
H14 |
109.376 |
|
C5 |
C6 |
H16 |
110.848 |
|
C6 |
C5 |
H11 |
110.198 |
|
C6 |
C5 |
H13 |
109.086 |
|
C6 |
N8 |
H9 |
109.043 |
|
C7 |
C4 |
H10 |
110.198 |
|
C7 |
C4 |
H12 |
109.086 |
|
C7 |
N8 |
H9 |
109.043 |
|
N8 |
C6 |
H14 |
107.421 |
|
N8 |
C6 |
H16 |
108.352 |
|
N8 |
C7 |
H15 |
107.421 |
|
N8 |
C7 |
H17 |
108.352 |
|
H10 |
C4 |
H12 |
106.763 |
|
H11 |
C5 |
H13 |
106.763 |
|
H14 |
C6 |
H16 |
106.705 |
|
H15 |
C7 |
H17 |
106.705 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.