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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
wB97X-D/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6320 |
1.3250 |
0.0000 |
|
1.4528 |
0.0000 |
0.2108 |
| H2 |
0.5582 |
2.4133 |
0.0000 |
|
2.4703 |
0.0000 |
-0.1824 |
| H3 |
1.6984 |
1.0786 |
0.0000 |
|
1.5336 |
0.0000 |
1.3023 |
| C4 |
-0.0151 |
0.7467 |
1.2572 |
|
0.7087 |
1.2572 |
-0.2358 |
| C5 |
-0.0151 |
0.7467 |
-1.2572 |
|
0.7087 |
-1.2572 |
-0.2358 |
| C6 |
-0.0151 |
-0.7759 |
-1.2079 |
|
-0.7455 |
-1.2079 |
0.2156 |
| C7 |
-0.0151 |
-0.7759 |
1.2079 |
|
-0.7455 |
1.2079 |
0.2156 |
| N8 |
-0.6878 |
-1.2283 |
0.0000 |
|
-1.3769 |
0.0000 |
-0.2927 |
| H9 |
-0.7699 |
-2.2340 |
0.0000 |
|
-2.3618 |
0.0000 |
-0.0729 |
| H10 |
0.5116 |
1.0887 |
2.1496 |
|
1.1914 |
2.1496 |
0.1658 |
| H11 |
0.5116 |
1.0887 |
-2.1496 |
|
1.1914 |
-2.1496 |
0.1658 |
| H12 |
-1.0486 |
1.0926 |
1.3300 |
|
0.7326 |
1.3300 |
-1.3253 |
| H13 |
-1.0486 |
1.0926 |
-1.3300 |
|
0.7326 |
-1.3300 |
-1.3253 |
| H14 |
1.0280 |
-1.1314 |
-1.2620 |
|
-0.7758 |
-1.2620 |
1.3172 |
| H15 |
1.0280 |
-1.1314 |
1.2620 |
|
-0.7758 |
1.2620 |
1.3172 |
| H16 |
-0.5421 |
-1.1799 |
-2.0729 |
|
-1.2876 |
-2.0729 |
-0.1679 |
| H17 |
-0.5421 |
-1.1799 |
2.0729 |
|
-1.2876 |
2.0729 |
-0.1679 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
C5 |
C6 |
C7 |
N8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.0908 |
1.0945 |
1.5276 |
1.5276 |
2.5083 |
2.5083 |
2.8742 |
3.8251 |
2.1659 |
2.1659 |
2.1557 |
2.1557 |
2.7899 |
2.7899 |
3.4569 |
3.4569 |
| H2 |
1.0908 |
| 1.7554 |
2.1648 |
2.1648 |
3.4581 |
3.4581 |
3.8488 |
4.8333 |
2.5254 |
2.5254 |
2.4687 |
2.4687 |
3.7919 |
3.7919 |
4.2917 |
4.2917 |
| H3 |
1.0945 |
1.7554 |
| 2.1510 |
2.1510 |
2.7990 |
2.7990 |
3.3190 |
4.1310 |
2.4555 |
2.4555 |
3.0520 |
3.0520 |
2.6318 |
2.6318 |
3.7971 |
3.7971 |
| C4 |
1.5276 |
2.1648 |
2.1510 |
| 2.5144 |
2.8975 |
1.5234 |
2.4359 |
3.3219 |
1.0912 |
3.4642 |
1.0922 |
2.8073 |
3.3109 |
2.1484 |
3.8832 |
2.1576 |
| C5 |
1.5276 |
2.1648 |
2.1510 |
2.5144 |
|
1.5234 |
2.8975 |
2.4359 |
3.3219 |
3.4642 |
1.0912 |
2.8073 |
1.0922 |
2.1484 |
3.3109 |
2.1576 |
3.8832 |
| C6 |
2.5083 |
3.4581 |
2.7990 |
2.8975 |
1.5234 |
| 2.4158 |
1.4547 |
2.0383 |
3.8765 |
2.1542 |
3.3167 |
2.1387 |
1.1034 |
2.7046 |
1.0905 |
3.3474 |
| C7 |
2.5083 |
3.4581 |
2.7990 |
1.5234 |
2.8975 |
2.4158 |
|
1.4547 |
2.0383 |
2.1542 |
3.8765 |
2.1387 |
3.3167 |
2.7046 |
1.1034 |
3.3474 |
1.0905 |
| N8 |
2.8742 |
3.8488 |
3.3190 |
2.4359 |
2.4359 |
1.4547 |
1.4547 |
|
1.0091 |
3.3805 |
3.3805 |
2.6991 |
2.6991 |
2.1321 |
2.1321 |
2.0786 |
2.0786 |
| H9 |
3.8251 |
4.8333 |
4.1310 |
3.3219 |
3.3219 |
2.0383 |
2.0383 |
1.0091 |
| 4.1597 |
4.1597 |
3.5934 |
3.5934 |
2.4578 |
2.4578 |
2.3366 |
2.3366 |
| H10 |
2.1659 |
2.5254 |
2.4555 |
1.0912 |
3.4642 |
3.8765 |
2.1542 |
3.3805 |
4.1597 |
| 4.2992 |
1.7624 |
3.8133 |
4.1030 |
2.4461 |
4.9078 |
2.5025 |
| H11 |
2.1659 |
2.5254 |
2.4555 |
3.4642 |
1.0912 |
2.1542 |
3.8765 |
3.3805 |
4.1597 |
4.2992 |
| 3.8133 |
1.7624 |
2.4461 |
4.1030 |
2.5025 |
4.9078 |
| H12 |
2.1557 |
2.4687 |
3.0520 |
1.0922 |
2.8073 |
3.3167 |
2.1387 |
2.6991 |
3.5934 |
1.7624 |
3.8133 |
| 2.6599 |
3.9971 |
3.0435 |
4.1232 |
2.4439 |
| H13 |
2.1557 |
2.4687 |
3.0520 |
2.8073 |
1.0922 |
2.1387 |
3.3167 |
2.6991 |
3.5934 |
3.8133 |
1.7624 |
2.6599 |
| 3.0435 |
3.9971 |
2.4439 |
4.1232 |
| H14 |
2.7899 |
3.7919 |
2.6318 |
3.3109 |
2.1484 |
1.1034 |
2.7046 |
2.1321 |
2.4578 |
4.1030 |
2.4461 |
3.9971 |
3.0435 |
| 2.5240 |
1.7678 |
3.6864 |
| H15 |
2.7899 |
3.7919 |
2.6318 |
2.1484 |
3.3109 |
2.7046 |
1.1034 |
2.1321 |
2.4578 |
2.4461 |
4.1030 |
3.0435 |
3.9971 |
2.5240 |
| 3.6864 |
1.7678 |
| H16 |
3.4569 |
4.2917 |
3.7971 |
3.8832 |
2.1576 |
1.0905 |
3.3474 |
2.0786 |
2.3366 |
4.9078 |
2.5025 |
4.1232 |
2.4439 |
1.7678 |
3.6864 |
| 4.1458 |
| H17 |
3.4569 |
4.2917 |
3.7971 |
2.1576 |
3.8832 |
3.3474 |
1.0905 |
2.0786 |
2.3366 |
2.5025 |
4.9078 |
2.4439 |
4.1232 |
3.6864 |
1.7678 |
4.1458 |
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Maximum atom distance is 4.9078Å
between atoms H10 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C7 |
110.590 |
|
C1 |
C5 |
C6 |
110.590 |
|
C4 |
C1 |
C5 |
110.770 |
|
C4 |
C7 |
N8 |
109.735 |
|
C5 |
C6 |
N8 |
109.735 |
|
C6 |
N8 |
C7 |
112.267 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
110.487 |
|
C1 |
C4 |
H12 |
109.619 |
|
C1 |
C5 |
H11 |
110.487 |
|
C1 |
C5 |
H13 |
109.619 |
|
H2 |
C1 |
H3 |
106.888 |
|
H2 |
C1 |
C4 |
110.424 |
|
H2 |
C1 |
C5 |
110.424 |
|
H3 |
C1 |
C4 |
109.119 |
|
H3 |
C1 |
C5 |
109.119 |
|
C4 |
C7 |
H15 |
108.692 |
|
C4 |
C7 |
H17 |
110.159 |
|
C5 |
C6 |
H14 |
108.692 |
|
C5 |
C6 |
H16 |
110.159 |
|
C6 |
C5 |
H11 |
109.856 |
|
C6 |
C5 |
H13 |
108.581 |
|
C6 |
N8 |
H9 |
110.337 |
|
C7 |
C4 |
H10 |
109.856 |
|
C7 |
C4 |
H12 |
108.581 |
|
C7 |
N8 |
H9 |
110.337 |
|
N8 |
C6 |
H14 |
112.189 |
|
N8 |
C6 |
H16 |
108.660 |
|
N8 |
C7 |
H15 |
112.189 |
|
N8 |
C7 |
H17 |
108.660 |
|
H10 |
C4 |
H12 |
107.639 |
|
H11 |
C5 |
H13 |
107.639 |
|
H14 |
C6 |
H16 |
107.375 |
|
H15 |
C7 |
H17 |
107.375 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.