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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
B3LYPultrafine/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6287 |
1.3327 |
0.0000 |
|
1.4587 |
0.0000 |
0.2087 |
| H2 |
0.5506 |
2.4217 |
0.0000 |
|
2.4765 |
0.0000 |
-0.1864 |
| H3 |
1.6976 |
1.0957 |
0.0000 |
|
1.5468 |
0.0000 |
1.3000 |
| C4 |
-0.0152 |
0.7493 |
1.2634 |
|
0.7117 |
1.2634 |
-0.2350 |
| C5 |
-0.0152 |
0.7493 |
-1.2634 |
|
0.7117 |
-1.2634 |
-0.2350 |
| C6 |
-0.0152 |
-0.7786 |
-1.2162 |
|
-0.7486 |
-1.2162 |
0.2146 |
| C7 |
-0.0152 |
-0.7786 |
1.2162 |
|
-0.7486 |
1.2162 |
0.2146 |
| N8 |
-0.6823 |
-1.2370 |
0.0000 |
|
-1.3830 |
0.0000 |
-0.2881 |
| H9 |
-0.7692 |
-2.2444 |
0.0000 |
|
-2.3713 |
0.0000 |
-0.0747 |
| H10 |
0.5124 |
1.0929 |
2.1559 |
|
1.1953 |
2.1559 |
0.1681 |
| H11 |
0.5124 |
1.0929 |
-2.1559 |
|
1.1953 |
-2.1559 |
0.1681 |
| H12 |
-1.0489 |
1.0946 |
1.3408 |
|
0.7375 |
1.3408 |
-1.3246 |
| H13 |
-1.0489 |
1.0946 |
-1.3408 |
|
0.7375 |
-1.3408 |
-1.3246 |
| H14 |
1.0282 |
-1.1343 |
-1.2806 |
|
-0.7815 |
-1.2806 |
1.3165 |
| H15 |
1.0282 |
-1.1343 |
1.2806 |
|
-0.7815 |
1.2806 |
1.3165 |
| H16 |
-0.5473 |
-1.1827 |
-2.0791 |
|
-1.2914 |
-2.0791 |
-0.1750 |
| H17 |
-0.5473 |
-1.1827 |
2.0791 |
|
-1.2914 |
2.0791 |
-0.1750 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
C5 |
C6 |
C7 |
N8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.0918 |
1.0949 |
1.5333 |
1.5333 |
2.5202 |
2.5202 |
2.8848 |
3.8405 |
2.1723 |
2.1723 |
2.1607 |
2.1607 |
2.8082 |
2.8082 |
3.4688 |
3.4688 |
| H2 |
1.0918 |
| 1.7532 |
2.1710 |
2.1710 |
3.4701 |
3.4701 |
3.8608 |
4.8491 |
2.5328 |
2.5328 |
2.4733 |
2.4733 |
3.8097 |
3.8097 |
4.3035 |
4.3035 |
| H3 |
1.0949 |
1.7532 |
| 2.1563 |
2.1563 |
2.8153 |
2.8153 |
3.3325 |
4.1523 |
2.4602 |
2.4602 |
3.0563 |
3.0563 |
2.6573 |
2.6573 |
3.8149 |
3.8149 |
| C4 |
1.5333 |
2.1710 |
2.1563 |
| 2.5268 |
2.9126 |
1.5287 |
2.4467 |
3.3357 |
1.0922 |
3.4767 |
1.0927 |
2.8230 |
3.3330 |
2.1534 |
3.8972 |
2.1636 |
| C5 |
1.5333 |
2.1710 |
2.1563 |
2.5268 |
|
1.5287 |
2.9126 |
2.4467 |
3.3357 |
3.4767 |
1.0922 |
2.8230 |
1.0927 |
2.1534 |
3.3330 |
2.1636 |
3.8972 |
| C6 |
2.5202 |
3.4701 |
2.8153 |
2.9126 |
1.5287 |
| 2.4324 |
1.4609 |
2.0485 |
3.8925 |
2.1596 |
3.3340 |
2.1432 |
1.1042 |
2.7293 |
1.0913 |
3.3624 |
| C7 |
2.5202 |
3.4701 |
2.8153 |
1.5287 |
2.9126 |
2.4324 |
|
1.4609 |
2.0485 |
2.1596 |
3.8925 |
2.1432 |
3.3340 |
2.7293 |
1.1042 |
3.3624 |
1.0913 |
| N8 |
2.8848 |
3.8608 |
3.3325 |
2.4467 |
2.4467 |
1.4609 |
1.4609 |
|
1.0111 |
3.3916 |
3.3916 |
2.7145 |
2.7145 |
2.1392 |
2.1392 |
2.0842 |
2.0842 |
| H9 |
3.8405 |
4.8491 |
4.1523 |
3.3357 |
3.3357 |
2.0485 |
2.0485 |
1.0111 |
| 4.1746 |
4.1746 |
3.6090 |
3.6090 |
2.4704 |
2.4704 |
2.3450 |
2.3450 |
| H10 |
2.1723 |
2.5328 |
2.4602 |
1.0922 |
3.4767 |
3.8925 |
2.1596 |
3.3916 |
4.1746 |
| 4.3117 |
1.7613 |
3.8294 |
4.1275 |
2.4480 |
4.9230 |
2.5114 |
| H11 |
2.1723 |
2.5328 |
2.4602 |
3.4767 |
1.0922 |
2.1596 |
3.8925 |
3.3916 |
4.1746 |
4.3117 |
| 3.8294 |
1.7613 |
2.4480 |
4.1275 |
2.5114 |
4.9230 |
| H12 |
2.1607 |
2.4733 |
3.0563 |
1.0927 |
2.8230 |
3.3340 |
2.1432 |
2.7145 |
3.6090 |
1.7613 |
3.8294 |
| 2.6815 |
4.0192 |
3.0474 |
4.1392 |
2.4460 |
| H13 |
2.1607 |
2.4733 |
3.0563 |
2.8230 |
1.0927 |
2.1432 |
3.3340 |
2.7145 |
3.6090 |
3.8294 |
1.7613 |
2.6815 |
| 3.0474 |
4.0192 |
2.4460 |
4.1392 |
| H14 |
2.8082 |
3.8097 |
2.6573 |
3.3330 |
2.1534 |
1.1042 |
2.7293 |
2.1392 |
2.4704 |
4.1275 |
2.4480 |
4.0192 |
3.0474 |
| 2.5612 |
1.7669 |
3.7110 |
| H15 |
2.8082 |
3.8097 |
2.6573 |
2.1534 |
3.3330 |
2.7293 |
1.1042 |
2.1392 |
2.4704 |
2.4480 |
4.1275 |
3.0474 |
4.0192 |
2.5612 |
| 3.7110 |
1.7669 |
| H16 |
3.4688 |
4.3035 |
3.8149 |
3.8972 |
2.1636 |
1.0913 |
3.3624 |
2.0842 |
2.3450 |
4.9230 |
2.5114 |
4.1392 |
2.4460 |
1.7669 |
3.7110 |
| 4.1582 |
| H17 |
3.4688 |
4.3035 |
3.8149 |
2.1636 |
3.8972 |
3.3624 |
1.0913 |
2.0842 |
2.3450 |
2.5114 |
4.9230 |
2.4460 |
4.1392 |
3.7110 |
1.7669 |
4.1582 |
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Maximum atom distance is 4.9230Å
between atoms H10 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C7 |
110.785 |
|
C1 |
C5 |
C6 |
110.785 |
|
C4 |
C1 |
C5 |
110.966 |
|
C4 |
C7 |
N8 |
109.833 |
|
C5 |
C6 |
N8 |
109.833 |
|
C6 |
N8 |
C7 |
112.711 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
110.535 |
|
C1 |
C4 |
H12 |
109.595 |
|
C1 |
C5 |
H11 |
110.535 |
|
C1 |
C5 |
H13 |
109.595 |
|
H2 |
C1 |
H3 |
106.603 |
|
H2 |
C1 |
C4 |
110.455 |
|
H2 |
C1 |
C5 |
110.455 |
|
H3 |
C1 |
C4 |
109.123 |
|
H3 |
C1 |
C5 |
109.123 |
|
C4 |
C7 |
H15 |
108.675 |
|
C4 |
C7 |
H17 |
110.225 |
|
C5 |
C6 |
H14 |
108.675 |
|
C5 |
C6 |
H16 |
110.225 |
|
C6 |
C5 |
H11 |
109.857 |
|
C6 |
C5 |
H13 |
108.545 |
|
C6 |
N8 |
H9 |
110.599 |
|
C7 |
C4 |
H10 |
109.857 |
|
C7 |
C4 |
H12 |
108.545 |
|
C7 |
N8 |
H9 |
110.599 |
|
N8 |
C6 |
H14 |
112.268 |
|
N8 |
C6 |
H16 |
108.627 |
|
N8 |
C7 |
H15 |
112.268 |
|
N8 |
C7 |
H17 |
108.627 |
|
H10 |
C4 |
H12 |
107.440 |
|
H11 |
C5 |
H13 |
107.440 |
|
H14 |
C6 |
H16 |
107.178 |
|
H15 |
C7 |
H17 |
107.178 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.