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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 equatorial
1910171554
InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 INChIKey=NQRYJNQNLNOLGT-UHFFFAOYSA-N
PBEPBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6363 |
1.3338 |
0.0000 |
|
-0.1893 |
0.6075 |
1.3338 |
| H2 |
0.5708 |
2.4422 |
0.0000 |
|
-0.1698 |
0.5450 |
2.4422 |
| H3 |
1.7216 |
1.0817 |
0.0000 |
|
-0.5121 |
1.6437 |
1.0817 |
| C4 |
-0.0135 |
0.7505 |
1.2647 |
|
1.2115 |
0.3633 |
0.7505 |
| C5 |
-0.0135 |
0.7505 |
-1.2647 |
|
-1.2035 |
-0.3891 |
0.7505 |
| C6 |
-0.0135 |
-0.7824 |
-1.2114 |
|
-1.1526 |
-0.3732 |
-0.7824 |
| C7 |
-0.0135 |
-0.7824 |
1.2114 |
|
1.1606 |
0.3475 |
-0.7824 |
| N8 |
-0.7068 |
-1.2287 |
0.0000 |
|
0.2103 |
-0.6748 |
-1.2287 |
| H9 |
-0.7676 |
-2.2546 |
0.0000 |
|
0.2283 |
-0.7328 |
-2.2546 |
| H10 |
0.5173 |
1.0983 |
2.1760 |
|
1.9236 |
1.1412 |
1.0983 |
| H11 |
0.5173 |
1.0983 |
-2.1760 |
|
-2.2313 |
-0.1534 |
1.0983 |
| H12 |
-1.0662 |
1.1003 |
1.3386 |
|
1.5951 |
-0.6198 |
1.1003 |
| H13 |
-1.0662 |
1.1003 |
-1.3386 |
|
-0.9608 |
-1.4161 |
1.1003 |
| H14 |
1.0523 |
-1.1418 |
-1.2611 |
|
-1.5170 |
0.6296 |
-1.1418 |
| H15 |
1.0523 |
-1.1418 |
1.2611 |
|
0.8909 |
1.3798 |
-1.1418 |
| H16 |
-0.5392 |
-1.2008 |
-2.0949 |
|
-1.8397 |
-1.1380 |
-1.2008 |
| H17 |
-0.5392 |
-1.2008 |
2.0949 |
|
2.1605 |
0.1083 |
-1.2008 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
C5 |
C6 |
C7 |
N8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.1103 |
1.1142 |
1.5369 |
1.5369 |
2.5235 |
2.5235 |
2.8932 |
3.8533 |
2.1919 |
2.1919 |
2.1783 |
2.1783 |
2.8093 |
2.8093 |
3.4921 |
3.4921 |
| H2 |
1.1103 |
| 1.7819 |
2.1916 |
2.1916 |
3.4939 |
3.4939 |
3.8869 |
4.8838 |
2.5581 |
2.5581 |
2.5045 |
2.5045 |
3.8298 |
3.8298 |
4.3466 |
4.3466 |
| H3 |
1.1142 |
1.7819 |
| 2.1725 |
2.1725 |
2.8201 |
2.8201 |
3.3519 |
4.1626 |
2.4871 |
2.4871 |
3.0926 |
3.0926 |
2.6424 |
2.6424 |
3.8354 |
3.8354 |
| C4 |
1.5369 |
2.1916 |
2.1725 |
| 2.5295 |
2.9122 |
1.5338 |
2.4490 |
3.3465 |
1.1104 |
3.4987 |
1.1118 |
2.8298 |
3.3311 |
2.1718 |
3.9206 |
2.1848 |
| C5 |
1.5369 |
2.1916 |
2.1725 |
2.5295 |
|
1.5338 |
2.9122 |
2.4490 |
3.3465 |
3.4987 |
1.1104 |
2.8298 |
1.1118 |
2.1718 |
3.3311 |
2.1848 |
3.9206 |
| C6 |
2.5235 |
3.4939 |
2.8201 |
2.9122 |
1.5338 |
| 2.4228 |
1.4654 |
2.0503 |
3.9106 |
2.1792 |
3.3399 |
2.1608 |
1.1259 |
2.7163 |
1.1100 |
3.3739 |
| C7 |
2.5235 |
3.4939 |
2.8201 |
1.5338 |
2.9122 |
2.4228 |
|
1.4654 |
2.0503 |
2.1792 |
3.9106 |
2.1608 |
3.3399 |
2.7163 |
1.1259 |
3.3739 |
1.1100 |
| N8 |
2.8932 |
3.8869 |
3.3519 |
2.4490 |
2.4490 |
1.4654 |
1.4654 |
|
1.0277 |
3.4129 |
3.4129 |
2.7103 |
2.7103 |
2.1662 |
2.1662 |
2.1018 |
2.1018 |
| H9 |
3.8533 |
4.8838 |
4.1626 |
3.3465 |
3.3465 |
2.0503 |
2.0503 |
1.0277 |
| 4.1985 |
4.1985 |
3.6245 |
3.6245 |
2.4780 |
2.4780 |
2.3561 |
2.3561 |
| H10 |
2.1919 |
2.5581 |
2.4871 |
1.1104 |
3.4987 |
3.9106 |
2.1792 |
3.4129 |
4.1985 |
| 4.3520 |
1.7913 |
3.8548 |
4.1373 |
2.4781 |
4.9641 |
2.5315 |
| H11 |
2.1919 |
2.5581 |
2.4871 |
3.4987 |
1.1104 |
2.1792 |
3.9106 |
3.4129 |
4.1985 |
4.3520 |
| 3.8548 |
1.7913 |
2.4781 |
4.1373 |
2.5315 |
4.9641 |
| H12 |
2.1783 |
2.5045 |
3.0926 |
1.1118 |
2.8298 |
3.3399 |
2.1608 |
2.7103 |
3.6245 |
1.7913 |
3.8548 |
| 2.6771 |
4.0340 |
3.0857 |
4.1667 |
2.4789 |
| H13 |
2.1783 |
2.5045 |
3.0926 |
2.8298 |
1.1118 |
2.1608 |
3.3399 |
2.7103 |
3.6245 |
3.8548 |
1.7913 |
2.6771 |
| 3.0857 |
4.0340 |
2.4789 |
4.1667 |
| H14 |
2.8093 |
3.8298 |
2.6424 |
3.3311 |
2.1718 |
1.1259 |
2.7163 |
2.1662 |
2.4780 |
4.1373 |
2.4781 |
4.0340 |
3.0857 |
| 2.5221 |
1.7977 |
3.7147 |
| H15 |
2.8093 |
3.8298 |
2.6424 |
2.1718 |
3.3311 |
2.7163 |
1.1259 |
2.1662 |
2.4780 |
2.4781 |
4.1373 |
3.0857 |
4.0340 |
2.5221 |
| 3.7147 |
1.7977 |
| H16 |
3.4921 |
4.3466 |
3.8354 |
3.9206 |
2.1848 |
1.1100 |
3.3739 |
2.1018 |
2.3561 |
4.9641 |
2.5315 |
4.1667 |
2.4789 |
1.7977 |
3.7147 |
| 4.1898 |
| H17 |
3.4921 |
4.3466 |
3.8354 |
2.1848 |
3.9206 |
3.3739 |
1.1100 |
2.1018 |
2.3561 |
2.5315 |
4.9641 |
2.4789 |
4.1667 |
3.7147 |
1.7977 |
4.1898 |
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Maximum atom distance is 4.9641Å
between atoms H10 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C7 |
110.531 |
|
C1 |
C5 |
C6 |
110.531 |
|
C4 |
C1 |
C5 |
110.753 |
|
C4 |
C7 |
N8 |
109.459 |
|
C5 |
C6 |
N8 |
109.459 |
|
C6 |
N8 |
C7 |
111.516 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
110.752 |
|
C1 |
C4 |
H12 |
109.606 |
|
C1 |
C5 |
H11 |
110.752 |
|
C1 |
C5 |
H13 |
109.606 |
|
H2 |
C1 |
H3 |
106.461 |
|
H2 |
C1 |
C4 |
110.728 |
|
H2 |
C1 |
C5 |
110.728 |
|
H3 |
C1 |
C4 |
109.024 |
|
H3 |
C1 |
C5 |
109.024 |
|
C4 |
C7 |
H15 |
108.511 |
|
C4 |
C7 |
H17 |
110.430 |
|
C5 |
C6 |
H14 |
108.511 |
|
C5 |
C6 |
H16 |
110.430 |
|
C6 |
C5 |
H11 |
109.971 |
|
C6 |
C5 |
H13 |
108.469 |
|
C6 |
N8 |
H9 |
109.391 |
|
C7 |
C4 |
H10 |
109.971 |
|
C7 |
C4 |
H12 |
108.469 |
|
C7 |
N8 |
H9 |
109.391 |
|
N8 |
C6 |
H14 |
112.776 |
|
N8 |
C6 |
H16 |
108.606 |
|
N8 |
C7 |
H15 |
112.776 |
|
N8 |
C7 |
H17 |
108.606 |
|
H10 |
C4 |
H12 |
107.430 |
|
H11 |
C5 |
H13 |
107.430 |
|
H14 |
C6 |
H16 |
107.034 |
|
H15 |
C7 |
H17 |
107.034 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.