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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
B3LYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6675 |
1.3201 |
0.0000 |
|
-0.1948 |
0.6385 |
1.3201 |
| H2 |
0.6272 |
2.4159 |
0.0000 |
|
-0.1831 |
0.5999 |
2.4159 |
| H3 |
1.7272 |
1.0275 |
0.0000 |
|
-0.5041 |
1.6520 |
1.0275 |
| C4 |
-0.0092 |
0.7550 |
1.2716 |
|
1.2189 |
0.3623 |
0.7550 |
| C5 |
-0.0092 |
0.7550 |
-1.2716 |
|
-1.2135 |
-0.3799 |
0.7550 |
| C6 |
-0.0092 |
-0.7934 |
-1.2302 |
|
-1.1739 |
-0.3679 |
-0.7934 |
| C7 |
-0.0092 |
-0.7934 |
1.2302 |
|
1.1793 |
0.3503 |
-0.7934 |
| N8 |
-0.6303 |
-1.3511 |
0.0000 |
|
0.1840 |
-0.6029 |
-1.3511 |
| H9 |
-1.6419 |
-1.1691 |
0.0000 |
|
0.4792 |
-1.5704 |
-1.1691 |
| H10 |
0.5101 |
1.1075 |
2.1718 |
|
1.9284 |
1.1218 |
1.1075 |
| H11 |
0.5101 |
1.1075 |
-2.1718 |
|
-2.2262 |
-0.1461 |
1.1075 |
| H12 |
-1.0472 |
1.1125 |
1.3206 |
|
1.5687 |
-0.6161 |
1.1125 |
| H13 |
-1.0472 |
1.1125 |
-1.3206 |
|
-0.9574 |
-1.3870 |
1.1125 |
| H14 |
1.0282 |
-1.1513 |
-1.2615 |
|
-1.5067 |
0.6152 |
-1.1513 |
| H15 |
1.0282 |
-1.1513 |
1.2615 |
|
0.9065 |
1.3516 |
-1.1513 |
| H16 |
-0.5334 |
-1.2064 |
-2.0988 |
|
-1.8517 |
-1.1228 |
-1.2064 |
| H17 |
-0.5334 |
-1.2064 |
2.0988 |
|
2.1631 |
0.1024 |
-1.2064 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
C5 |
C6 |
C7 |
N8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.0965 |
1.0993 |
1.5473 |
1.5473 |
2.5374 |
2.5374 |
2.9698 |
3.3956 |
2.1879 |
2.1879 |
2.1742 |
2.1742 |
2.7981 |
2.7981 |
3.4972 |
3.4972 |
| H2 |
1.0965 |
| 1.7713 |
2.1864 |
2.1864 |
3.4954 |
3.4954 |
3.9713 |
4.2428 |
2.5382 |
2.5382 |
2.4992 |
2.4992 |
3.8049 |
3.8049 |
4.3443 |
4.3443 |
| H3 |
1.0993 |
1.7713 |
| 2.1694 |
2.1694 |
2.8008 |
2.8008 |
3.3490 |
4.0220 |
2.4909 |
2.4909 |
3.0738 |
3.0738 |
2.6129 |
2.6129 |
3.8086 |
3.8086 |
| C4 |
1.5473 |
2.1864 |
2.1694 |
| 2.5431 |
2.9421 |
1.5490 |
2.5374 |
2.8258 |
1.0975 |
3.5001 |
1.0989 |
2.8150 |
3.3357 |
2.1703 |
3.9346 |
2.1923 |
| C5 |
1.5473 |
2.1864 |
2.1694 |
2.5431 |
|
1.5490 |
2.9421 |
2.5374 |
2.8258 |
3.5001 |
1.0975 |
2.8150 |
1.0989 |
2.1703 |
3.3357 |
2.1923 |
3.9346 |
| C6 |
2.5374 |
3.4954 |
2.8008 |
2.9421 |
1.5490 |
| 2.4603 |
1.4866 |
2.0785 |
3.9315 |
2.1840 |
3.3491 |
2.1721 |
1.0978 |
2.7227 |
1.0954 |
3.3952 |
| C7 |
2.5374 |
3.4954 |
2.8008 |
1.5490 |
2.9421 |
2.4603 |
|
1.4866 |
2.0785 |
2.1840 |
3.9315 |
2.1721 |
3.3491 |
2.7227 |
1.0978 |
3.3952 |
1.0954 |
| N8 |
2.9698 |
3.9713 |
3.3490 |
2.5374 |
2.5374 |
1.4866 |
1.4866 |
|
1.0279 |
3.4730 |
3.4730 |
2.8261 |
2.8261 |
2.0933 |
2.0933 |
2.1060 |
2.1060 |
| H9 |
3.3956 |
4.2428 |
4.0220 |
2.8258 |
2.8258 |
2.0785 |
2.0785 |
1.0279 |
| 3.8119 |
3.8119 |
2.7025 |
2.7025 |
2.9532 |
2.9532 |
2.3738 |
2.3738 |
| H10 |
2.1879 |
2.5382 |
2.4909 |
1.0975 |
3.5001 |
3.9315 |
2.1840 |
3.4730 |
3.8119 |
| 4.3437 |
1.7747 |
3.8239 |
4.1423 |
2.4898 |
4.9680 |
2.5393 |
| H11 |
2.1879 |
2.5382 |
2.4909 |
3.5001 |
1.0975 |
2.1840 |
3.9315 |
3.4730 |
3.8119 |
4.3437 |
| 3.8239 |
1.7747 |
2.4898 |
4.1423 |
2.5393 |
4.9680 |
| H12 |
2.1742 |
2.4992 |
3.0738 |
1.0989 |
2.8150 |
3.3491 |
2.1721 |
2.8261 |
2.7025 |
1.7747 |
3.8239 |
| 2.6412 |
4.0124 |
3.0717 |
4.1633 |
2.4994 |
| H13 |
2.1742 |
2.4992 |
3.0738 |
2.8150 |
1.0989 |
2.1721 |
3.3491 |
2.8261 |
2.7025 |
3.8239 |
1.7747 |
2.6412 |
| 3.0717 |
4.0124 |
2.4994 |
4.1633 |
| H14 |
2.7981 |
3.8049 |
2.6129 |
3.3357 |
2.1703 |
1.0978 |
2.7227 |
2.0933 |
2.9532 |
4.1423 |
2.4898 |
4.0124 |
3.0717 |
| 2.5231 |
1.7727 |
3.7059 |
| H15 |
2.7981 |
3.8049 |
2.6129 |
2.1703 |
3.3357 |
2.7227 |
1.0978 |
2.0933 |
2.9532 |
2.4898 |
4.1423 |
3.0717 |
4.0124 |
2.5231 |
| 3.7059 |
1.7727 |
| H16 |
3.4972 |
4.3443 |
3.8086 |
3.9346 |
2.1923 |
1.0954 |
3.3952 |
2.1060 |
2.3738 |
4.9680 |
2.5393 |
4.1633 |
2.4994 |
1.7727 |
3.7059 |
| 4.1976 |
| H17 |
3.4972 |
4.3443 |
3.8086 |
2.1923 |
3.9346 |
3.3952 |
1.0954 |
2.1060 |
2.3738 |
2.5393 |
4.9680 |
2.4994 |
4.1633 |
3.7059 |
1.7727 |
4.1976 |
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Maximum atom distance is 4.9680Å
between atoms H10 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C7 |
110.068 |
|
C1 |
C5 |
C6 |
110.068 |
|
C4 |
C1 |
C5 |
110.528 |
|
C4 |
C7 |
N8 |
113.398 |
|
C5 |
C6 |
N8 |
113.398 |
|
C6 |
N8 |
C7 |
111.681 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
110.482 |
|
C1 |
C4 |
H12 |
109.327 |
|
C1 |
C5 |
H11 |
110.482 |
|
C1 |
C5 |
H13 |
109.327 |
|
H2 |
C1 |
H3 |
107.544 |
|
H2 |
C1 |
C4 |
110.419 |
|
H2 |
C1 |
C5 |
110.419 |
|
H3 |
C1 |
C4 |
108.928 |
|
H3 |
C1 |
C5 |
108.928 |
|
C4 |
C7 |
H15 |
108.972 |
|
C4 |
C7 |
H17 |
110.837 |
|
C5 |
C6 |
H14 |
108.972 |
|
C5 |
C6 |
H16 |
110.837 |
|
C6 |
C5 |
H11 |
110.058 |
|
C6 |
C5 |
H13 |
109.051 |
|
C6 |
N8 |
H9 |
110.168 |
|
C7 |
C4 |
H10 |
110.058 |
|
C7 |
C4 |
H12 |
109.051 |
|
C7 |
N8 |
H9 |
110.168 |
|
N8 |
C6 |
H14 |
107.227 |
|
N8 |
C6 |
H16 |
108.349 |
|
N8 |
C7 |
H15 |
107.227 |
|
N8 |
C7 |
H17 |
108.349 |
|
H10 |
C4 |
H12 |
107.809 |
|
H11 |
C5 |
H13 |
107.809 |
|
H14 |
C6 |
H16 |
107.857 |
|
H15 |
C7 |
H17 |
107.857 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.