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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
B97D3/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6401 |
1.3331 |
0.0000 |
|
1.4634 |
0.0000 |
0.2130 |
| H2 |
0.5779 |
2.4316 |
0.0000 |
|
2.4933 |
0.0000 |
-0.1742 |
| H3 |
1.7130 |
1.0748 |
0.0000 |
|
1.5371 |
0.0000 |
1.3141 |
| C4 |
-0.0153 |
0.7533 |
1.2664 |
|
0.7145 |
1.2664 |
-0.2394 |
| C5 |
-0.0153 |
0.7533 |
-1.2664 |
|
0.7145 |
-1.2664 |
-0.2394 |
| C6 |
-0.0153 |
-0.7812 |
-1.2180 |
|
-0.7502 |
-1.2180 |
0.2186 |
| C7 |
-0.0153 |
-0.7812 |
1.2180 |
|
-0.7502 |
1.2180 |
0.2186 |
| N8 |
-0.6998 |
-1.2357 |
0.0000 |
|
-1.3882 |
0.0000 |
-0.2991 |
| H9 |
-0.7728 |
-2.2518 |
0.0000 |
|
-2.3798 |
0.0000 |
-0.0655 |
| H10 |
0.5137 |
1.0965 |
2.1684 |
|
1.1999 |
2.1684 |
0.1630 |
| H11 |
0.5137 |
1.0965 |
-2.1684 |
|
1.1999 |
-2.1684 |
0.1630 |
| H12 |
-1.0570 |
1.1026 |
1.3371 |
|
0.7368 |
1.3371 |
-1.3379 |
| H13 |
-1.0570 |
1.1026 |
-1.3371 |
|
0.7368 |
-1.3371 |
-1.3379 |
| H14 |
1.0392 |
-1.1379 |
-1.2635 |
|
-0.7759 |
-1.2635 |
1.3314 |
| H15 |
1.0392 |
-1.1379 |
1.2635 |
|
-0.7759 |
1.2635 |
1.3314 |
| H16 |
-0.5425 |
-1.1957 |
-2.0891 |
|
-1.3031 |
-2.0891 |
-0.1609 |
| H17 |
-0.5425 |
-1.1957 |
2.0891 |
|
-1.3031 |
2.0891 |
-0.1609 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
C5 |
C6 |
C7 |
N8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.1003 |
1.1036 |
1.5392 |
1.5392 |
2.5265 |
2.5265 |
2.8972 |
3.8533 |
2.1849 |
2.1849 |
2.1728 |
2.1728 |
2.8038 |
2.8038 |
3.4867 |
3.4867 |
| H2 |
1.1003 |
| 1.7690 |
2.1845 |
2.1845 |
3.4868 |
3.4868 |
3.8835 |
4.8743 |
2.5472 |
2.5472 |
2.4954 |
2.4954 |
3.8145 |
3.8145 |
4.3332 |
4.3332 |
| H3 |
1.1036 |
1.7690 |
| 2.1666 |
2.1666 |
2.8134 |
2.8134 |
3.3407 |
4.1528 |
2.4780 |
2.4780 |
3.0760 |
3.0760 |
2.6357 |
2.6357 |
3.8219 |
3.8219 |
| C4 |
1.5392 |
2.1845 |
2.1666 |
| 2.5328 |
2.9201 |
1.5353 |
2.4553 |
3.3479 |
1.1005 |
3.4922 |
1.1010 |
2.8258 |
3.3300 |
2.1653 |
3.9161 |
2.1803 |
| C5 |
1.5392 |
2.1845 |
2.1666 |
2.5328 |
|
1.5353 |
2.9201 |
2.4553 |
3.3479 |
3.4922 |
1.1005 |
2.8258 |
1.1010 |
2.1653 |
3.3300 |
2.1803 |
3.9161 |
| C6 |
2.5265 |
3.4868 |
2.8134 |
2.9201 |
1.5353 |
| 2.4360 |
1.4692 |
2.0543 |
3.9081 |
2.1700 |
3.3410 |
2.1560 |
1.1140 |
2.7197 |
1.0993 |
3.3744 |
| C7 |
2.5265 |
3.4868 |
2.8134 |
1.5353 |
2.9201 |
2.4360 |
|
1.4692 |
2.0543 |
2.1700 |
3.9081 |
2.1560 |
3.3410 |
2.7197 |
1.1140 |
3.3744 |
1.0993 |
| N8 |
2.8972 |
3.8835 |
3.3407 |
2.4553 |
2.4553 |
1.4692 |
1.4692 |
|
1.0188 |
3.4079 |
3.4079 |
2.7171 |
2.7171 |
2.1518 |
2.1518 |
2.0954 |
2.0954 |
| H9 |
3.8533 |
4.8743 |
4.1528 |
3.3479 |
3.3479 |
2.0543 |
2.0543 |
1.0188 |
| 4.1915 |
4.1915 |
3.6222 |
3.6222 |
2.4740 |
2.4740 |
2.3522 |
2.3522 |
| H10 |
2.1849 |
2.5472 |
2.4780 |
1.1005 |
3.4922 |
3.9081 |
2.1700 |
3.4079 |
4.1915 |
| 4.3368 |
1.7772 |
3.8413 |
4.1287 |
2.4673 |
4.9493 |
2.5251 |
| H11 |
2.1849 |
2.5472 |
2.4780 |
3.4922 |
1.1005 |
2.1700 |
3.9081 |
3.4079 |
4.1915 |
4.3368 |
| 3.8413 |
1.7772 |
2.4673 |
4.1287 |
2.5251 |
4.9493 |
| H12 |
2.1728 |
2.4954 |
3.0760 |
1.1010 |
2.8258 |
3.3410 |
2.1560 |
2.7171 |
3.6222 |
1.7772 |
3.8413 |
| 2.6742 |
4.0220 |
3.0691 |
4.1576 |
2.4723 |
| H13 |
2.1728 |
2.4954 |
3.0760 |
2.8258 |
1.1010 |
2.1560 |
3.3410 |
2.7171 |
3.6222 |
3.8413 |
1.7772 |
2.6742 |
| 3.0691 |
4.0220 |
2.4723 |
4.1576 |
| H14 |
2.8038 |
3.8145 |
2.6357 |
3.3300 |
2.1653 |
1.1140 |
2.7197 |
2.1518 |
2.4740 |
4.1287 |
2.4673 |
4.0220 |
3.0691 |
| 2.5270 |
1.7851 |
3.7074 |
| H15 |
2.8038 |
3.8145 |
2.6357 |
2.1653 |
3.3300 |
2.7197 |
1.1140 |
2.1518 |
2.4740 |
2.4673 |
4.1287 |
3.0691 |
4.0220 |
2.5270 |
| 3.7074 |
1.7851 |
| H16 |
3.4867 |
4.3332 |
3.8219 |
3.9161 |
2.1803 |
1.0993 |
3.3744 |
2.0954 |
2.3522 |
4.9493 |
2.5251 |
4.1576 |
2.4723 |
1.7851 |
3.7074 |
| 4.1781 |
| H17 |
3.4867 |
4.3332 |
3.8219 |
2.1803 |
3.9161 |
3.3744 |
1.0993 |
2.0954 |
2.3522 |
2.5251 |
4.9493 |
2.4723 |
4.1576 |
3.7074 |
1.7851 |
4.1781 |
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Maximum atom distance is 4.9493Å
between atoms H10 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C7 |
110.662 |
|
C1 |
C5 |
C6 |
110.662 |
|
C4 |
C1 |
C5 |
110.806 |
|
C4 |
C7 |
N8 |
109.806 |
|
C5 |
C6 |
N8 |
109.806 |
|
C6 |
N8 |
C7 |
112.599 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
110.552 |
|
C1 |
C4 |
H12 |
109.619 |
|
C1 |
C5 |
H11 |
110.552 |
|
C1 |
C5 |
H13 |
109.619 |
|
H2 |
C1 |
H3 |
106.754 |
|
H2 |
C1 |
C4 |
110.498 |
|
H2 |
C1 |
C5 |
110.498 |
|
H3 |
C1 |
C4 |
109.089 |
|
H3 |
C1 |
C5 |
109.089 |
|
C4 |
C7 |
H15 |
108.567 |
|
C4 |
C7 |
H17 |
110.325 |
|
C5 |
C6 |
H14 |
108.567 |
|
C5 |
C6 |
H16 |
110.325 |
|
C6 |
C5 |
H11 |
109.769 |
|
C6 |
C5 |
H13 |
108.568 |
|
C6 |
N8 |
H9 |
110.539 |
|
C7 |
C4 |
H10 |
109.769 |
|
C7 |
C4 |
H12 |
108.568 |
|
C7 |
N8 |
H9 |
110.539 |
|
N8 |
C6 |
H14 |
112.200 |
|
N8 |
C6 |
H16 |
108.572 |
|
N8 |
C7 |
H15 |
112.200 |
|
N8 |
C7 |
H17 |
108.572 |
|
H10 |
C4 |
H12 |
107.595 |
|
H11 |
C5 |
H13 |
107.595 |
|
H14 |
C6 |
H16 |
107.343 |
|
H15 |
C7 |
H17 |
107.343 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.