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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
B97D3/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6358 |
1.3295 |
0.0000 |
|
-0.1895 |
0.6069 |
1.3295 |
| H2 |
0.5716 |
2.4237 |
0.0000 |
|
-0.1704 |
0.5456 |
2.4237 |
| H3 |
1.7055 |
1.0755 |
0.0000 |
|
-0.5083 |
1.6280 |
1.0755 |
| C4 |
-0.0153 |
0.7510 |
1.2625 |
|
1.2097 |
0.3617 |
0.7510 |
| C5 |
-0.0153 |
0.7510 |
-1.2625 |
|
-1.2006 |
-0.3908 |
0.7510 |
| C6 |
-0.0153 |
-0.7780 |
-1.2153 |
|
-1.1555 |
-0.3768 |
-0.7780 |
| C7 |
-0.0153 |
-0.7780 |
1.2153 |
|
1.1646 |
0.3476 |
-0.7780 |
| N8 |
-0.6952 |
-1.2350 |
0.0000 |
|
0.2072 |
-0.6636 |
-1.2350 |
| H9 |
-0.7665 |
-2.2469 |
0.0000 |
|
0.2284 |
-0.7317 |
-2.2469 |
| H10 |
0.5124 |
1.0935 |
2.1603 |
|
1.9094 |
1.1330 |
1.0935 |
| H11 |
0.5124 |
1.0935 |
-2.1603 |
|
-2.2149 |
-0.1547 |
1.0935 |
| H12 |
-1.0529 |
1.0999 |
1.3350 |
|
1.5881 |
-0.6071 |
1.0999 |
| H13 |
-1.0529 |
1.0999 |
-1.3350 |
|
-0.9606 |
-1.4029 |
1.0999 |
| H14 |
1.0348 |
-1.1333 |
-1.2630 |
|
-1.5140 |
0.6114 |
-1.1333 |
| H15 |
1.0348 |
-1.1333 |
1.2630 |
|
0.8972 |
1.3642 |
-1.1333 |
| H16 |
-0.5408 |
-1.1902 |
-2.0835 |
|
-1.8276 |
-1.1372 |
-1.1902 |
| H17 |
-0.5408 |
-1.1902 |
2.0835 |
|
2.1500 |
0.1047 |
-1.1902 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
C5 |
C6 |
C7 |
N8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.0960 |
1.0994 |
1.5338 |
1.5338 |
2.5185 |
2.5185 |
2.8894 |
3.8415 |
2.1767 |
2.1767 |
2.1649 |
2.1649 |
2.7964 |
2.7964 |
3.4748 |
3.4748 |
| H2 |
1.0960 |
| 1.7616 |
2.1763 |
2.1763 |
3.4745 |
3.4745 |
3.8718 |
4.8585 |
2.5377 |
2.5377 |
2.4847 |
2.4847 |
3.8029 |
3.8029 |
4.3172 |
4.3172 |
| H3 |
1.0994 |
1.7616 |
| 2.1587 |
2.1587 |
2.8060 |
2.8060 |
3.3319 |
4.1411 |
2.4679 |
2.4679 |
3.0645 |
3.0645 |
2.6313 |
2.6313 |
3.8105 |
3.8105 |
| C4 |
1.5338 |
2.1763 |
2.1587 |
| 2.5250 |
2.9116 |
1.5298 |
2.4496 |
3.3385 |
1.0962 |
3.4802 |
1.0971 |
2.8188 |
3.3214 |
2.1572 |
3.9039 |
2.1722 |
| C5 |
1.5338 |
2.1763 |
2.1587 |
2.5250 |
|
1.5298 |
2.9116 |
2.4496 |
3.3385 |
3.4802 |
1.0962 |
2.8188 |
1.0971 |
2.1572 |
3.3214 |
2.1722 |
3.9039 |
| C6 |
2.5185 |
3.4745 |
2.8060 |
2.9116 |
1.5298 |
| 2.4306 |
1.4656 |
2.0491 |
3.8956 |
2.1619 |
3.3328 |
2.1489 |
1.1096 |
2.7149 |
1.0953 |
3.3657 |
| C7 |
2.5185 |
3.4745 |
2.8060 |
1.5298 |
2.9116 |
2.4306 |
|
1.4656 |
2.0491 |
2.1619 |
3.8956 |
2.1489 |
3.3328 |
2.7149 |
1.1096 |
3.3657 |
1.0953 |
| N8 |
2.8894 |
3.8718 |
3.3319 |
2.4496 |
2.4496 |
1.4656 |
1.4656 |
|
1.0144 |
3.3981 |
3.3981 |
2.7133 |
2.7133 |
2.1444 |
2.1444 |
2.0896 |
2.0896 |
| H9 |
3.8415 |
4.8585 |
4.1411 |
3.3385 |
3.3385 |
2.0491 |
2.0491 |
1.0144 |
| 4.1786 |
4.1786 |
3.6146 |
3.6146 |
2.4657 |
2.4657 |
2.3470 |
2.3470 |
| H10 |
2.1767 |
2.5377 |
2.4679 |
1.0962 |
3.4802 |
3.8956 |
2.1619 |
3.3981 |
4.1786 |
| 4.3206 |
1.7696 |
3.8298 |
4.1171 |
2.4570 |
4.9329 |
2.5160 |
| H11 |
2.1767 |
2.5377 |
2.4679 |
3.4802 |
1.0962 |
2.1619 |
3.8956 |
3.3981 |
4.1786 |
4.3206 |
| 3.8298 |
1.7696 |
2.4570 |
4.1171 |
2.5160 |
4.9329 |
| H12 |
2.1649 |
2.4847 |
3.0645 |
1.0971 |
2.8188 |
3.3328 |
2.1489 |
2.7133 |
3.6146 |
1.7696 |
3.8298 |
| 2.6701 |
4.0119 |
3.0579 |
4.1464 |
2.4631 |
| H13 |
2.1649 |
2.4847 |
3.0645 |
2.8188 |
1.0971 |
2.1489 |
3.3328 |
2.7133 |
3.6146 |
3.8298 |
1.7696 |
2.6701 |
| 3.0579 |
4.0119 |
2.4631 |
4.1464 |
| H14 |
2.7964 |
3.8029 |
2.6313 |
3.3214 |
2.1572 |
1.1096 |
2.7149 |
2.1444 |
2.4657 |
4.1171 |
2.4570 |
4.0119 |
3.0579 |
| 2.5260 |
1.7773 |
3.6993 |
| H15 |
2.7964 |
3.8029 |
2.6313 |
2.1572 |
3.3214 |
2.7149 |
1.1096 |
2.1444 |
2.4657 |
2.4570 |
4.1171 |
3.0579 |
4.0119 |
2.5260 |
| 3.6993 |
1.7773 |
| H16 |
3.4748 |
4.3172 |
3.8105 |
3.9039 |
2.1722 |
1.0953 |
3.3657 |
2.0896 |
2.3470 |
4.9329 |
2.5160 |
4.1464 |
2.4631 |
1.7773 |
3.6993 |
| 4.1669 |
| H17 |
3.4748 |
4.3172 |
3.8105 |
2.1722 |
3.9039 |
3.3657 |
1.0953 |
2.0896 |
2.3470 |
2.5160 |
4.9329 |
2.4631 |
4.1464 |
3.6993 |
1.7773 |
4.1669 |
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Maximum atom distance is 4.9329Å
between atoms H10 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C7 |
110.584 |
|
C1 |
C5 |
C6 |
110.584 |
|
C4 |
C1 |
C5 |
110.797 |
|
C4 |
C7 |
N8 |
109.708 |
|
C5 |
C6 |
N8 |
109.708 |
|
C6 |
N8 |
C7 |
112.035 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
110.606 |
|
C1 |
C4 |
H12 |
109.630 |
|
C1 |
C5 |
H11 |
110.606 |
|
C1 |
C5 |
H13 |
109.630 |
|
H2 |
C1 |
H3 |
106.721 |
|
H2 |
C1 |
C4 |
110.588 |
|
H2 |
C1 |
C5 |
110.588 |
|
H3 |
C1 |
C4 |
109.017 |
|
H3 |
C1 |
C5 |
109.017 |
|
C4 |
C7 |
H15 |
108.586 |
|
C4 |
C7 |
H17 |
110.587 |
|
C5 |
C6 |
H14 |
108.586 |
|
C5 |
C6 |
H16 |
110.587 |
|
C6 |
C5 |
H11 |
109.724 |
|
C6 |
C5 |
H13 |
108.657 |
|
C6 |
N8 |
H9 |
110.099 |
|
C7 |
C4 |
H10 |
109.724 |
|
C7 |
C4 |
H12 |
108.657 |
|
C7 |
N8 |
H9 |
110.099 |
|
N8 |
C6 |
H14 |
112.014 |
|
N8 |
C6 |
H16 |
108.502 |
|
N8 |
C7 |
H15 |
112.014 |
|
N8 |
C7 |
H17 |
108.502 |
|
H10 |
C4 |
H12 |
107.567 |
|
H11 |
C5 |
H13 |
107.567 |
|
H14 |
C6 |
H16 |
107.428 |
|
H15 |
C7 |
H17 |
107.428 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.