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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
QCISD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6465 |
1.3228 |
0.0000 |
|
-0.1941 |
0.6166 |
1.3228 |
| H2 |
0.5858 |
2.4201 |
0.0000 |
|
-0.1759 |
0.5587 |
2.4201 |
| H3 |
1.7180 |
1.0661 |
0.0000 |
|
-0.5160 |
1.6387 |
1.0661 |
| C4 |
-0.0076 |
0.7447 |
1.2608 |
|
1.2049 |
0.3715 |
0.7447 |
| C5 |
-0.0076 |
0.7447 |
-1.2608 |
|
-1.2003 |
-0.3859 |
0.7447 |
| C6 |
-0.0076 |
-0.7889 |
-1.2136 |
|
-1.1553 |
-0.3717 |
-0.7889 |
| C7 |
-0.0076 |
-0.7889 |
1.2136 |
|
1.1599 |
0.3573 |
-0.7889 |
| N8 |
-0.6163 |
-1.3502 |
0.0000 |
|
0.1851 |
-0.5878 |
-1.3502 |
| H9 |
-1.6112 |
-1.1124 |
0.0000 |
|
0.4839 |
-1.5368 |
-1.1124 |
| H10 |
0.5100 |
1.0975 |
2.1651 |
|
1.9120 |
1.1367 |
1.0975 |
| H11 |
0.5100 |
1.0975 |
-2.1651 |
|
-2.2183 |
-0.1638 |
1.0975 |
| H12 |
-1.0479 |
1.1017 |
1.3301 |
|
1.5835 |
-0.6001 |
1.1017 |
| H13 |
-1.0479 |
1.1017 |
-1.3301 |
|
-0.9540 |
-1.3990 |
1.1017 |
| H14 |
1.0296 |
-1.1561 |
-1.2571 |
|
-1.5083 |
0.6045 |
-1.1561 |
| H15 |
1.0296 |
-1.1561 |
1.2571 |
|
0.8899 |
1.3596 |
-1.1561 |
| H16 |
-0.5297 |
-1.2079 |
-2.0843 |
|
-1.8290 |
-1.1312 |
-1.2079 |
| H17 |
-0.5297 |
-1.2079 |
2.0843 |
|
2.1472 |
0.1208 |
-1.2079 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
C5 |
C6 |
C7 |
N8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.0990 |
1.1019 |
1.5335 |
1.5335 |
2.5219 |
2.5219 |
2.9562 |
3.3207 |
2.1811 |
2.1811 |
2.1654 |
2.1654 |
2.8057 |
2.8057 |
3.4831 |
3.4831 |
| H2 |
1.0990 |
| 1.7650 |
2.1791 |
2.1791 |
3.4817 |
3.4817 |
3.9573 |
4.1599 |
2.5382 |
2.5382 |
2.4852 |
2.4852 |
3.8166 |
3.8166 |
4.3302 |
4.3302 |
| H3 |
1.1019 |
1.7650 |
| 2.1611 |
2.1611 |
2.8092 |
2.8092 |
3.3597 |
3.9786 |
2.4795 |
2.4795 |
3.0693 |
3.0693 |
2.6443 |
2.6443 |
3.8167 |
3.8167 |
| C4 |
1.5335 |
2.1791 |
2.1611 |
| 2.5216 |
2.9111 |
1.5343 |
2.5197 |
2.7587 |
1.1001 |
3.4827 |
1.1021 |
2.8147 |
3.3209 |
2.1654 |
3.9083 |
2.1825 |
| C5 |
1.5335 |
2.1791 |
2.1611 |
2.5216 |
|
1.5343 |
2.9111 |
2.5197 |
2.7587 |
3.4827 |
1.1001 |
2.8147 |
1.1021 |
2.1654 |
3.3209 |
2.1825 |
3.9083 |
| C6 |
2.5219 |
3.4817 |
2.8092 |
2.9111 |
1.5343 |
| 2.4273 |
1.4692 |
2.0370 |
3.9041 |
2.1752 |
3.3358 |
2.1610 |
1.1011 |
2.7046 |
1.0983 |
3.3652 |
| C7 |
2.5219 |
3.4817 |
2.8092 |
1.5343 |
2.9111 |
2.4273 |
|
1.4692 |
2.0370 |
2.1752 |
3.9041 |
2.1610 |
3.3358 |
2.7046 |
1.1011 |
3.3652 |
1.0983 |
| N8 |
2.9562 |
3.9573 |
3.3597 |
2.5197 |
2.5197 |
1.4692 |
1.4692 |
|
1.0230 |
3.4565 |
3.4565 |
2.8227 |
2.8227 |
2.0801 |
2.0801 |
2.0910 |
2.0910 |
| H9 |
3.3207 |
4.1599 |
3.9786 |
2.7587 |
2.7587 |
2.0370 |
2.0370 |
1.0230 |
| 3.7511 |
3.7511 |
2.6436 |
2.6436 |
2.9251 |
2.9251 |
2.3501 |
2.3501 |
| H10 |
2.1811 |
2.5382 |
2.4795 |
1.1001 |
3.4827 |
3.9041 |
2.1752 |
3.4565 |
3.7511 |
| 4.3302 |
1.7676 |
3.8267 |
4.1304 |
2.4846 |
4.9450 |
2.5303 |
| H11 |
2.1811 |
2.5382 |
2.4795 |
3.4827 |
1.1001 |
2.1752 |
3.9041 |
3.4565 |
3.7511 |
4.3302 |
| 3.8267 |
1.7676 |
2.4846 |
4.1304 |
2.5303 |
4.9450 |
| H12 |
2.1654 |
2.4852 |
3.0693 |
1.1021 |
2.8147 |
3.3358 |
2.1610 |
2.8227 |
2.6436 |
1.7676 |
3.8267 |
| 2.6603 |
4.0134 |
3.0690 |
4.1546 |
2.4842 |
| H13 |
2.1654 |
2.4852 |
3.0693 |
2.8147 |
1.1021 |
2.1610 |
3.3358 |
2.8227 |
2.6436 |
3.8267 |
1.7676 |
2.6603 |
| 3.0690 |
4.0134 |
2.4842 |
4.1546 |
| H14 |
2.8057 |
3.8166 |
2.6443 |
3.3209 |
2.1654 |
1.1011 |
2.7046 |
2.0801 |
2.9251 |
4.1304 |
2.4846 |
4.0134 |
3.0690 |
| 2.5142 |
1.7658 |
3.6877 |
| H15 |
2.8057 |
3.8166 |
2.6443 |
2.1654 |
3.3209 |
2.7046 |
1.1011 |
2.0801 |
2.9251 |
2.4846 |
4.1304 |
3.0690 |
4.0134 |
2.5142 |
| 3.6877 |
1.7658 |
| H16 |
3.4831 |
4.3302 |
3.8167 |
3.9083 |
2.1825 |
1.0983 |
3.3652 |
2.0910 |
2.3501 |
4.9450 |
2.5303 |
4.1546 |
2.4842 |
1.7658 |
3.6877 |
| 4.1686 |
| H17 |
3.4831 |
4.3302 |
3.8167 |
2.1825 |
3.9083 |
3.3652 |
1.0983 |
2.0910 |
2.3501 |
2.5303 |
4.9450 |
2.4842 |
4.1546 |
3.6877 |
1.7658 |
4.1686 |
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Maximum atom distance is 4.9450Å
between atoms H10 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C7 |
110.580 |
|
C1 |
C5 |
C6 |
110.580 |
|
C4 |
C1 |
C5 |
110.610 |
|
C4 |
C7 |
N8 |
114.035 |
|
C5 |
C6 |
N8 |
114.035 |
|
C6 |
N8 |
C7 |
111.391 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
110.752 |
|
C1 |
C4 |
H12 |
109.404 |
|
C1 |
C5 |
H11 |
110.752 |
|
C1 |
C5 |
H13 |
109.404 |
|
H2 |
C1 |
H3 |
106.635 |
|
H2 |
C1 |
C4 |
110.662 |
|
H2 |
C1 |
C5 |
110.662 |
|
H3 |
C1 |
C4 |
109.083 |
|
H3 |
C1 |
C5 |
109.083 |
|
C4 |
C7 |
H15 |
109.400 |
|
C4 |
C7 |
H17 |
110.914 |
|
C5 |
C6 |
H14 |
109.400 |
|
C5 |
C6 |
H16 |
110.914 |
|
C6 |
C5 |
H11 |
110.232 |
|
C6 |
C5 |
H13 |
109.007 |
|
C6 |
N8 |
H9 |
108.309 |
|
C7 |
C4 |
H10 |
110.232 |
|
C7 |
C4 |
H12 |
109.007 |
|
C7 |
N8 |
H9 |
108.309 |
|
N8 |
C6 |
H14 |
107.183 |
|
N8 |
C6 |
H16 |
108.187 |
|
N8 |
C7 |
H15 |
107.183 |
|
N8 |
C7 |
H17 |
108.187 |
|
H10 |
C4 |
H12 |
106.773 |
|
H11 |
C5 |
H13 |
106.773 |
|
H14 |
C6 |
H16 |
106.812 |
|
H15 |
C7 |
H17 |
106.812 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.