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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
MP2/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6516 |
1.3142 |
0.0000 |
|
0.1979 |
0.6208 |
1.3142 |
| H2 |
0.6102 |
2.4065 |
0.0000 |
|
0.1853 |
0.5814 |
2.4065 |
| H3 |
1.7119 |
1.0359 |
0.0000 |
|
0.5198 |
1.6310 |
1.0359 |
| C4 |
-0.0138 |
0.7475 |
1.2541 |
|
1.1907 |
-0.3940 |
0.7475 |
| C5 |
-0.0138 |
0.7475 |
-1.2541 |
|
-1.1991 |
0.3677 |
0.7475 |
| C6 |
-0.0138 |
-0.7764 |
-1.2018 |
|
-1.1493 |
0.3518 |
-0.7764 |
| C7 |
-0.0138 |
-0.7764 |
1.2018 |
|
1.1409 |
-0.3781 |
-0.7764 |
| N8 |
-0.7190 |
-1.2112 |
0.0000 |
|
-0.2183 |
-0.6851 |
-1.2112 |
| H9 |
-0.7838 |
-2.2233 |
0.0000 |
|
-0.2380 |
-0.7468 |
-2.2233 |
| H10 |
0.5020 |
1.0907 |
2.1550 |
|
2.2057 |
-0.1761 |
1.0907 |
| H11 |
0.5020 |
1.0907 |
-2.1550 |
|
-1.9008 |
1.1327 |
1.0907 |
| H12 |
-1.0503 |
1.0922 |
1.3099 |
|
0.9291 |
-1.3984 |
1.0922 |
| H13 |
-1.0503 |
1.0922 |
-1.3099 |
|
-1.5669 |
-0.6029 |
1.0922 |
| H14 |
1.0314 |
-1.1328 |
-1.2298 |
|
-0.8585 |
1.3562 |
-1.1328 |
| H15 |
1.0314 |
-1.1328 |
1.2298 |
|
1.4849 |
0.6093 |
-1.1328 |
| H16 |
-0.5251 |
-1.1895 |
-2.0749 |
|
-2.1363 |
0.1297 |
-1.1895 |
| H17 |
-0.5251 |
-1.1895 |
2.0749 |
|
1.8174 |
-1.1304 |
-1.1895 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
C5 |
C6 |
C7 |
N8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.0931 |
1.0962 |
1.5286 |
1.5286 |
2.5016 |
2.5016 |
2.8734 |
3.8177 |
2.1717 |
2.1717 |
2.1590 |
2.1590 |
2.7649 |
2.7649 |
3.4580 |
3.4580 |
| H2 |
1.0931 |
| 1.7584 |
2.1713 |
2.1713 |
3.4590 |
3.4590 |
3.8542 |
4.8351 |
2.5273 |
2.5273 |
2.4900 |
2.4900 |
3.7705 |
3.7705 |
4.3040 |
4.3040 |
| H3 |
1.0962 |
1.7584 |
| 2.1527 |
2.1527 |
2.7761 |
2.7761 |
3.3105 |
4.1051 |
2.4720 |
2.4720 |
3.0575 |
3.0575 |
2.5844 |
2.5844 |
3.7765 |
3.7765 |
| C4 |
1.5286 |
2.1713 |
2.1527 |
| 2.5083 |
2.8904 |
1.5248 |
2.4304 |
3.3154 |
1.0933 |
3.4650 |
1.0937 |
2.7870 |
3.2860 |
2.1515 |
3.8853 |
2.1649 |
| C5 |
1.5286 |
2.1713 |
2.1527 |
2.5083 |
|
1.5248 |
2.8904 |
2.4304 |
3.3154 |
3.4650 |
1.0933 |
2.7870 |
1.0937 |
2.1515 |
3.2860 |
2.1649 |
3.8853 |
| C6 |
2.5016 |
3.4590 |
2.7761 |
2.8904 |
1.5248 |
| 2.4037 |
1.4597 |
2.0325 |
3.8756 |
2.1589 |
3.2977 |
2.1396 |
1.1046 |
2.6706 |
1.0928 |
3.3420 |
| C7 |
2.5016 |
3.4590 |
2.7761 |
1.5248 |
2.8904 |
2.4037 |
|
1.4597 |
2.0325 |
2.1589 |
3.8756 |
2.1396 |
3.2977 |
2.6706 |
1.1046 |
3.3420 |
1.0928 |
| N8 |
2.8734 |
3.8542 |
3.3105 |
2.4304 |
2.4304 |
1.4597 |
1.4597 |
|
1.0142 |
3.3814 |
3.3814 |
2.6705 |
2.6705 |
2.1407 |
2.1407 |
2.0840 |
2.0840 |
| H9 |
3.8177 |
4.8351 |
4.1051 |
3.3154 |
3.3154 |
2.0325 |
2.0325 |
1.0142 |
| 4.1570 |
4.1570 |
3.5749 |
3.5749 |
2.4488 |
2.4488 |
2.3326 |
2.3326 |
| H10 |
2.1717 |
2.5273 |
2.4720 |
1.0933 |
3.4650 |
3.8756 |
2.1589 |
3.3814 |
4.1570 |
| 4.3100 |
1.7674 |
3.7967 |
4.0843 |
2.4658 |
4.9138 |
2.5021 |
| H11 |
2.1717 |
2.5273 |
2.4720 |
3.4650 |
1.0933 |
2.1589 |
3.8756 |
3.3814 |
4.1570 |
4.3100 |
| 3.7967 |
1.7674 |
2.4658 |
4.0843 |
2.5021 |
4.9138 |
| H12 |
2.1590 |
2.4900 |
3.0575 |
1.0937 |
2.7870 |
3.2977 |
2.1396 |
2.6705 |
3.5749 |
1.7674 |
3.7967 |
| 2.6197 |
3.9666 |
3.0480 |
4.1156 |
2.4631 |
| H13 |
2.1590 |
2.4900 |
3.0575 |
2.7870 |
1.0937 |
2.1396 |
3.2977 |
2.6705 |
3.5749 |
3.7967 |
1.7674 |
2.6197 |
| 3.0480 |
3.9666 |
2.4631 |
4.1156 |
| H14 |
2.7649 |
3.7705 |
2.5844 |
3.2860 |
2.1515 |
1.1046 |
2.6706 |
2.1407 |
2.4488 |
4.0843 |
2.4658 |
3.9666 |
3.0480 |
| 2.4596 |
1.7721 |
3.6533 |
| H15 |
2.7649 |
3.7705 |
2.5844 |
2.1515 |
3.2860 |
2.6706 |
1.1046 |
2.1407 |
2.4488 |
2.4658 |
4.0843 |
3.0480 |
3.9666 |
2.4596 |
| 3.6533 |
1.7721 |
| H16 |
3.4580 |
4.3040 |
3.7765 |
3.8853 |
2.1649 |
1.0928 |
3.3420 |
2.0840 |
2.3326 |
4.9138 |
2.5021 |
4.1156 |
2.4631 |
1.7721 |
3.6533 |
| 4.1497 |
| H17 |
3.4580 |
4.3040 |
3.7765 |
2.1649 |
3.8853 |
3.3420 |
1.0928 |
2.0840 |
2.3326 |
2.5021 |
4.9138 |
2.4631 |
4.1156 |
3.6533 |
1.7721 |
4.1497 |
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Maximum atom distance is 4.9138Å
between atoms H10 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C7 |
110.019 |
|
C1 |
C5 |
C6 |
110.019 |
|
C4 |
C1 |
C5 |
110.256 |
|
C4 |
C7 |
N8 |
109.023 |
|
C5 |
C6 |
N8 |
109.023 |
|
C6 |
N8 |
C7 |
110.837 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
110.750 |
|
C1 |
C4 |
H12 |
109.724 |
|
C1 |
C5 |
H11 |
110.750 |
|
C1 |
C5 |
H13 |
109.724 |
|
H2 |
C1 |
H3 |
106.874 |
|
H2 |
C1 |
C4 |
110.729 |
|
H2 |
C1 |
C5 |
110.729 |
|
H3 |
C1 |
C4 |
109.083 |
|
H3 |
C1 |
C5 |
109.083 |
|
C4 |
C7 |
H15 |
108.758 |
|
C4 |
C7 |
H17 |
110.507 |
|
C5 |
C6 |
H14 |
108.758 |
|
C5 |
C6 |
H16 |
110.507 |
|
C6 |
C5 |
H11 |
109.996 |
|
C6 |
C5 |
H13 |
108.464 |
|
C6 |
N8 |
H9 |
109.156 |
|
C7 |
C4 |
H10 |
109.996 |
|
C7 |
C4 |
H12 |
108.464 |
|
C7 |
N8 |
H9 |
109.156 |
|
N8 |
C6 |
H14 |
112.450 |
|
N8 |
C6 |
H16 |
108.607 |
|
N8 |
C7 |
H15 |
112.450 |
|
N8 |
C7 |
H17 |
108.607 |
|
H10 |
C4 |
H12 |
107.830 |
|
H11 |
C5 |
H13 |
107.830 |
|
H14 |
C6 |
H16 |
107.492 |
|
H15 |
C7 |
H17 |
107.492 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.