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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
B1B95/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6788 |
1.2998 |
0.0000 |
|
-0.2016 |
0.6482 |
1.2998 |
| H2 |
0.6683 |
2.3948 |
0.0000 |
|
-0.1985 |
0.6381 |
2.3948 |
| H3 |
1.7285 |
0.9755 |
0.0000 |
|
-0.5135 |
1.6505 |
0.9755 |
| C4 |
-0.0101 |
0.7509 |
1.2611 |
|
1.2071 |
0.3649 |
0.7509 |
| C5 |
-0.0101 |
0.7509 |
-1.2611 |
|
-1.2011 |
-0.3843 |
0.7509 |
| C6 |
-0.0101 |
-0.7881 |
-1.2185 |
|
-1.1605 |
-0.3716 |
-0.7881 |
| C7 |
-0.0101 |
-0.7881 |
1.2185 |
|
1.1665 |
0.3523 |
-0.7881 |
| N8 |
-0.6430 |
-1.3310 |
0.0000 |
|
0.1910 |
-0.6140 |
-1.3310 |
| H9 |
-1.6493 |
-1.1362 |
0.0000 |
|
0.4899 |
-1.5748 |
-1.1362 |
| H10 |
0.4982 |
1.1062 |
2.1647 |
|
1.9190 |
1.1187 |
1.1062 |
| H11 |
0.4982 |
1.1062 |
-2.1647 |
|
-2.2149 |
-0.1673 |
1.1062 |
| H12 |
-1.0475 |
1.1087 |
1.2932 |
|
1.5460 |
-0.6160 |
1.1087 |
| H13 |
-1.0475 |
1.1087 |
-1.2932 |
|
-0.9237 |
-1.3844 |
1.1087 |
| H14 |
1.0281 |
-1.1428 |
-1.2274 |
|
-1.4774 |
0.6171 |
-1.1428 |
| H15 |
1.0281 |
-1.1428 |
1.2274 |
|
0.8666 |
1.3464 |
-1.1428 |
| H16 |
-0.5172 |
-1.2071 |
-2.0927 |
|
-1.8446 |
-1.1155 |
-1.2071 |
| H17 |
-0.5172 |
-1.2071 |
2.0927 |
|
2.1519 |
0.1278 |
-1.2071 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
C5 |
C6 |
C7 |
N8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.0951 |
1.0987 |
1.5383 |
1.5383 |
2.5137 |
2.5137 |
2.9441 |
3.3695 |
2.1808 |
2.1808 |
2.1654 |
2.1654 |
2.7559 |
2.7559 |
3.4777 |
3.4777 |
| H2 |
1.0951 |
| 1.7716 |
2.1802 |
2.1802 |
3.4750 |
3.4750 |
3.9498 |
4.2236 |
2.5249 |
2.5249 |
2.5040 |
2.5040 |
3.7618 |
3.7618 |
4.3311 |
4.3311 |
| H3 |
1.0987 |
1.7716 |
| 2.1596 |
2.1596 |
2.7601 |
2.7601 |
3.3081 |
3.9836 |
2.4933 |
2.4933 |
3.0654 |
3.0654 |
2.5465 |
2.5465 |
3.7665 |
3.7665 |
| C4 |
1.5383 |
2.1802 |
2.1596 |
| 2.5221 |
2.9183 |
1.5395 |
2.5149 |
2.7996 |
1.0960 |
3.4814 |
1.0978 |
2.7800 |
3.2950 |
2.1599 |
3.9164 |
2.1868 |
| C5 |
1.5383 |
2.1802 |
2.1596 |
2.5221 |
|
1.5395 |
2.9183 |
2.5149 |
2.7996 |
3.4814 |
1.0960 |
2.7800 |
1.0978 |
2.1599 |
3.2950 |
2.1868 |
3.9164 |
| C6 |
2.5137 |
3.4750 |
2.7601 |
2.9183 |
1.5395 |
| 2.4371 |
1.4765 |
2.0719 |
3.9106 |
2.1775 |
3.3140 |
2.1632 |
1.0972 |
2.6808 |
1.0940 |
3.3760 |
| C7 |
2.5137 |
3.4750 |
2.7601 |
1.5395 |
2.9183 |
2.4371 |
|
1.4765 |
2.0719 |
2.1775 |
3.9106 |
2.1632 |
3.3140 |
2.6808 |
1.0972 |
3.3760 |
1.0940 |
| N8 |
2.9441 |
3.9498 |
3.3081 |
2.5149 |
2.5149 |
1.4765 |
1.4765 |
|
1.0250 |
3.4537 |
3.4537 |
2.7907 |
2.7907 |
2.0820 |
2.0820 |
2.1002 |
2.1002 |
| H9 |
3.3695 |
4.2236 |
3.9836 |
2.7996 |
2.7996 |
2.0719 |
2.0719 |
1.0250 |
| 3.7849 |
3.7849 |
2.6597 |
2.6597 |
2.9454 |
2.9454 |
2.3803 |
2.3803 |
| H10 |
2.1808 |
2.5249 |
2.4933 |
1.0960 |
3.4814 |
3.9106 |
2.1775 |
3.4537 |
3.7849 |
| 4.3293 |
1.7744 |
3.7876 |
4.1043 |
2.4934 |
4.9505 |
2.5273 |
| H11 |
2.1808 |
2.5249 |
2.4933 |
3.4814 |
1.0960 |
2.1775 |
3.9106 |
3.4537 |
3.7849 |
4.3293 |
| 3.7876 |
1.7744 |
2.4934 |
4.1043 |
2.5273 |
4.9505 |
| H12 |
2.1654 |
2.5040 |
3.0654 |
1.0978 |
2.7800 |
3.3140 |
2.1632 |
2.7907 |
2.6597 |
1.7744 |
3.7876 |
| 2.5864 |
3.9663 |
3.0630 |
4.1363 |
2.5066 |
| H13 |
2.1654 |
2.5040 |
3.0654 |
2.7800 |
1.0978 |
2.1632 |
3.3140 |
2.7907 |
2.6597 |
3.7876 |
1.7744 |
2.5864 |
| 3.0630 |
3.9663 |
2.5066 |
4.1363 |
| H14 |
2.7559 |
3.7618 |
2.5465 |
3.2950 |
2.1599 |
1.0972 |
2.6808 |
2.0820 |
2.9454 |
4.1043 |
2.4934 |
3.9663 |
3.0630 |
| 2.4549 |
1.7723 |
3.6627 |
| H15 |
2.7559 |
3.7618 |
2.5465 |
2.1599 |
3.2950 |
2.6808 |
1.0972 |
2.0820 |
2.9454 |
2.4934 |
4.1043 |
3.0630 |
3.9663 |
2.4549 |
| 3.6627 |
1.7723 |
| H16 |
3.4777 |
4.3311 |
3.7665 |
3.9164 |
2.1868 |
1.0940 |
3.3760 |
2.1002 |
2.3803 |
4.9505 |
2.5273 |
4.1363 |
2.5066 |
1.7723 |
3.6627 |
| 4.1854 |
| H17 |
3.4777 |
4.3311 |
3.7665 |
2.1868 |
3.9164 |
3.3760 |
1.0940 |
2.1002 |
2.3803 |
2.5273 |
4.9505 |
2.5066 |
4.1363 |
3.6627 |
1.7723 |
4.1854 |
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Maximum atom distance is 4.9505Å
between atoms H10 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C7 |
109.516 |
|
C1 |
C5 |
C6 |
109.516 |
|
C4 |
C1 |
C5 |
110.130 |
|
C4 |
C7 |
N8 |
112.976 |
|
C5 |
C6 |
N8 |
112.976 |
|
C6 |
N8 |
C7 |
111.234 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
110.640 |
|
C1 |
C4 |
H12 |
109.323 |
|
C1 |
C5 |
H11 |
110.640 |
|
C1 |
C5 |
H13 |
109.323 |
|
H2 |
C1 |
H3 |
107.718 |
|
H2 |
C1 |
C4 |
110.642 |
|
H2 |
C1 |
C5 |
110.642 |
|
H3 |
C1 |
C4 |
108.820 |
|
H3 |
C1 |
C5 |
108.820 |
|
C4 |
C7 |
H15 |
108.843 |
|
C4 |
C7 |
H17 |
111.147 |
|
C5 |
C6 |
H14 |
108.843 |
|
C5 |
C6 |
H16 |
111.147 |
|
C6 |
C5 |
H11 |
110.295 |
|
C6 |
C5 |
H13 |
109.066 |
|
C6 |
N8 |
H9 |
110.544 |
|
C7 |
C4 |
H10 |
110.295 |
|
C7 |
C4 |
H12 |
109.066 |
|
C7 |
N8 |
H9 |
110.544 |
|
N8 |
C6 |
H14 |
107.061 |
|
N8 |
C6 |
H16 |
108.660 |
|
N8 |
C7 |
H15 |
107.061 |
|
N8 |
C7 |
H17 |
108.660 |
|
H10 |
C4 |
H12 |
107.965 |
|
H11 |
C5 |
H13 |
107.965 |
|
H14 |
C6 |
H16 |
107.956 |
|
H15 |
C7 |
H17 |
107.956 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.