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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=FULL/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6435 |
1.3064 |
0.0000 |
|
1.4407 |
0.0000 |
0.2125 |
| H2 |
0.5919 |
2.3914 |
0.0000 |
|
2.4578 |
0.0000 |
-0.1690 |
| H3 |
1.6989 |
1.0348 |
0.0000 |
|
1.5054 |
0.0000 |
1.3003 |
| C4 |
-0.0145 |
0.7425 |
1.2473 |
|
0.7024 |
1.2473 |
-0.2412 |
| C5 |
-0.0145 |
0.7425 |
-1.2473 |
|
0.7024 |
-1.2473 |
-0.2412 |
| C6 |
-0.0145 |
-0.7706 |
-1.1989 |
|
-0.7380 |
-1.1989 |
0.2222 |
| C7 |
-0.0145 |
-0.7706 |
1.1989 |
|
-0.7380 |
1.1989 |
0.2222 |
| N8 |
-0.7035 |
-1.2088 |
0.0000 |
|
-1.3662 |
0.0000 |
-0.2995 |
| H9 |
-0.7840 |
-2.2147 |
0.0000 |
|
-2.3484 |
0.0000 |
-0.0681 |
| H10 |
0.5055 |
1.0826 |
2.1390 |
|
1.1854 |
2.1390 |
0.1496 |
| H11 |
0.5055 |
1.0826 |
-2.1390 |
|
1.1854 |
-2.1390 |
0.1496 |
| H12 |
-1.0444 |
1.0869 |
1.3062 |
|
0.7148 |
1.3062 |
-1.3271 |
| H13 |
-1.0444 |
1.0869 |
-1.3062 |
|
0.7148 |
-1.3062 |
-1.3271 |
| H14 |
1.0254 |
-1.1226 |
-1.2399 |
|
-0.7546 |
-1.2399 |
1.3199 |
| H15 |
1.0254 |
-1.1226 |
1.2399 |
|
-0.7546 |
1.2399 |
1.3199 |
| H16 |
-0.5341 |
-1.1722 |
-2.0634 |
|
-1.2795 |
-2.0634 |
-0.1494 |
| H17 |
-0.5341 |
-1.1722 |
2.0634 |
|
-1.2795 |
2.0634 |
-0.1494 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
C5 |
C6 |
C7 |
N8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.0863 |
1.0898 |
1.5188 |
1.5188 |
2.4868 |
2.4868 |
2.8532 |
3.7995 |
2.1551 |
2.1551 |
2.1455 |
2.1455 |
2.7537 |
2.7537 |
3.4334 |
3.4334 |
| H2 |
1.0863 |
| 1.7510 |
2.1547 |
2.1547 |
3.4356 |
3.4356 |
3.8262 |
4.8072 |
2.5091 |
2.5091 |
2.4668 |
2.4668 |
3.7515 |
3.7515 |
4.2691 |
4.2691 |
| H3 |
1.0898 |
1.7510 |
| 2.1394 |
2.1394 |
2.7627 |
2.7627 |
3.2872 |
4.0896 |
2.4498 |
2.4498 |
3.0388 |
3.0388 |
2.5779 |
2.5779 |
3.7570 |
3.7570 |
| C4 |
1.5188 |
2.1547 |
2.1394 |
| 2.4947 |
2.8763 |
1.5138 |
2.4162 |
3.3005 |
1.0868 |
3.4429 |
1.0876 |
2.7748 |
3.2781 |
2.1354 |
3.8597 |
2.1452 |
| C5 |
1.5188 |
2.1547 |
2.1394 |
2.4947 |
|
1.5138 |
2.8763 |
2.4162 |
3.3005 |
3.4429 |
1.0868 |
2.7748 |
1.0876 |
2.1354 |
3.2781 |
2.1452 |
3.8597 |
| C6 |
2.4868 |
3.4356 |
2.7627 |
2.8763 |
1.5138 |
| 2.3977 |
1.4505 |
2.0285 |
3.8530 |
2.1421 |
3.2842 |
2.1266 |
1.0986 |
2.6745 |
1.0857 |
3.3278 |
| C7 |
2.4868 |
3.4356 |
2.7627 |
1.5138 |
2.8763 |
2.3977 |
|
1.4505 |
2.0285 |
2.1421 |
3.8530 |
2.1266 |
3.2842 |
2.6745 |
1.0986 |
3.3278 |
1.0857 |
| N8 |
2.8532 |
3.8262 |
3.2872 |
2.4162 |
2.4162 |
1.4505 |
1.4505 |
|
1.0091 |
3.3597 |
3.3597 |
2.6632 |
2.6632 |
2.1293 |
2.1293 |
2.0707 |
2.0707 |
| H9 |
3.7995 |
4.8072 |
4.0896 |
3.3005 |
3.3005 |
2.0285 |
2.0285 |
1.0091 |
| 4.1365 |
4.1365 |
3.5602 |
3.5602 |
2.4503 |
2.4503 |
2.3253 |
2.3253 |
| H10 |
2.1551 |
2.5091 |
2.4498 |
1.0868 |
3.4429 |
3.8530 |
2.1421 |
3.3597 |
4.1365 |
| 4.2779 |
1.7595 |
3.7777 |
4.0682 |
2.4376 |
4.8811 |
2.4841 |
| H11 |
2.1551 |
2.5091 |
2.4498 |
3.4429 |
1.0868 |
2.1421 |
3.8530 |
3.3597 |
4.1365 |
4.2779 |
| 3.7777 |
1.7595 |
2.4376 |
4.0682 |
2.4841 |
4.8811 |
| H12 |
2.1455 |
2.4668 |
3.0388 |
1.0876 |
2.7748 |
3.2842 |
2.1266 |
2.6632 |
3.5602 |
1.7595 |
3.7777 |
| 2.6123 |
3.9558 |
3.0283 |
4.0888 |
2.4368 |
| H13 |
2.1455 |
2.4668 |
3.0388 |
2.7748 |
1.0876 |
2.1266 |
3.2842 |
2.6632 |
3.5602 |
3.7777 |
1.7595 |
2.6123 |
| 3.0283 |
3.9558 |
2.4368 |
4.0888 |
| H14 |
2.7537 |
3.7515 |
2.5779 |
3.2781 |
2.1354 |
1.0986 |
2.6745 |
2.1293 |
2.4503 |
4.0682 |
2.4376 |
3.9558 |
3.0283 |
| 2.4798 |
1.7642 |
3.6533 |
| H15 |
2.7537 |
3.7515 |
2.5779 |
2.1354 |
3.2781 |
2.6745 |
1.0986 |
2.1293 |
2.4503 |
2.4376 |
4.0682 |
3.0283 |
3.9558 |
2.4798 |
| 3.6533 |
1.7642 |
| H16 |
3.4334 |
4.2691 |
3.7570 |
3.8597 |
2.1452 |
1.0857 |
3.3278 |
2.0707 |
2.3253 |
4.8811 |
2.4841 |
4.0888 |
2.4368 |
1.7642 |
3.6533 |
| 4.1269 |
| H17 |
3.4334 |
4.2691 |
3.7570 |
2.1452 |
3.8597 |
3.3278 |
1.0857 |
2.0707 |
2.3253 |
2.4841 |
4.8811 |
2.4368 |
4.0888 |
3.6533 |
1.7642 |
4.1269 |
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Maximum atom distance is 4.8811Å
between atoms H10 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C7 |
110.169 |
|
C1 |
C5 |
C6 |
110.169 |
|
C4 |
C1 |
C5 |
110.423 |
|
C4 |
C7 |
N8 |
109.174 |
|
C5 |
C6 |
N8 |
109.174 |
|
C6 |
N8 |
C7 |
111.481 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
110.506 |
|
C1 |
C4 |
H12 |
109.698 |
|
C1 |
C5 |
H11 |
110.506 |
|
C1 |
C5 |
H13 |
109.698 |
|
H2 |
C1 |
H3 |
107.152 |
|
H2 |
C1 |
C4 |
110.504 |
|
H2 |
C1 |
C5 |
110.504 |
|
H3 |
C1 |
C4 |
109.089 |
|
H3 |
C1 |
C5 |
109.089 |
|
C4 |
C7 |
H15 |
108.606 |
|
C4 |
C7 |
H17 |
110.136 |
|
C5 |
C6 |
H14 |
108.606 |
|
C5 |
C6 |
H16 |
110.136 |
|
C6 |
C5 |
H11 |
109.824 |
|
C6 |
C5 |
H13 |
108.560 |
|
C6 |
N8 |
H9 |
109.819 |
|
C7 |
C4 |
H10 |
109.824 |
|
C7 |
C4 |
H12 |
108.560 |
|
C7 |
N8 |
H9 |
109.819 |
|
N8 |
C6 |
H14 |
112.561 |
|
N8 |
C6 |
H16 |
108.607 |
|
N8 |
C7 |
H15 |
112.561 |
|
N8 |
C7 |
H17 |
108.607 |
|
H10 |
C4 |
H12 |
108.034 |
|
H11 |
C5 |
H13 |
108.034 |
|
H14 |
C6 |
H16 |
107.739 |
|
H15 |
C7 |
H17 |
107.739 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.