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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/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6280 |
1.3331 |
0.0000 |
|
1.4587 |
0.0000 |
0.2095 |
| H2 |
0.5497 |
2.4221 |
0.0000 |
|
2.4768 |
0.0000 |
-0.1847 |
| H3 |
1.6970 |
1.0964 |
0.0000 |
|
1.5458 |
0.0000 |
1.3009 |
| C4 |
-0.0158 |
0.7500 |
1.2635 |
|
0.7124 |
1.2635 |
-0.2350 |
| C5 |
-0.0158 |
0.7500 |
-1.2635 |
|
0.7124 |
-1.2635 |
-0.2350 |
| C6 |
-0.0158 |
-0.7780 |
-1.2177 |
|
-0.7484 |
-1.2177 |
0.2131 |
| C7 |
-0.0158 |
-0.7780 |
1.2177 |
|
-0.7484 |
1.2177 |
0.2131 |
| N8 |
-0.6789 |
-1.2401 |
0.0000 |
|
-1.3846 |
0.0000 |
-0.2854 |
| H9 |
-0.7679 |
-2.2471 |
0.0000 |
|
-2.3735 |
0.0000 |
-0.0752 |
| H10 |
0.5123 |
1.0935 |
2.1555 |
|
1.1957 |
2.1555 |
0.1691 |
| H11 |
0.5123 |
1.0935 |
-2.1555 |
|
1.1957 |
-2.1555 |
0.1691 |
| H12 |
-1.0492 |
1.0960 |
1.3413 |
|
0.7401 |
1.3413 |
-1.3245 |
| H13 |
-1.0492 |
1.0960 |
-1.3413 |
|
0.7401 |
-1.3413 |
-1.3245 |
| H14 |
1.0272 |
-1.1339 |
-1.2818 |
|
-0.7828 |
-1.2818 |
1.3145 |
| H15 |
1.0272 |
-1.1339 |
1.2818 |
|
-0.7828 |
1.2818 |
1.3145 |
| H16 |
-0.5486 |
-1.1824 |
-2.0798 |
|
-1.2913 |
-2.0798 |
-0.1778 |
| H17 |
-0.5486 |
-1.1824 |
2.0798 |
|
-1.2913 |
2.0798 |
-0.1778 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
C5 |
C6 |
C7 |
N8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.0918 |
1.0948 |
1.5332 |
1.5332 |
2.5207 |
2.5207 |
2.8860 |
3.8427 |
2.1719 |
2.1719 |
2.1607 |
2.1607 |
2.8086 |
2.8086 |
3.4696 |
3.4696 |
| H2 |
1.0918 |
| 1.7532 |
2.1707 |
2.1707 |
3.4703 |
3.4703 |
3.8627 |
4.8515 |
2.5323 |
2.5323 |
2.4727 |
2.4727 |
3.8099 |
3.8099 |
4.3039 |
4.3039 |
| H3 |
1.0948 |
1.7532 |
| 2.1563 |
2.1563 |
2.8160 |
2.8160 |
3.3322 |
4.1538 |
2.4596 |
2.4596 |
3.0563 |
3.0563 |
2.6582 |
2.6582 |
3.8159 |
3.8159 |
| C4 |
1.5332 |
2.1707 |
2.1563 |
| 2.5270 |
2.9140 |
1.5287 |
2.4488 |
3.3384 |
1.0921 |
3.4765 |
1.0926 |
2.8236 |
3.3340 |
2.1534 |
3.8981 |
2.1644 |
| C5 |
1.5332 |
2.1707 |
2.1563 |
2.5270 |
|
1.5287 |
2.9140 |
2.4488 |
3.3384 |
3.4765 |
1.0921 |
2.8236 |
1.0926 |
2.1534 |
3.3340 |
2.1644 |
3.8981 |
| C6 |
2.5207 |
3.4703 |
2.8160 |
2.9140 |
1.5287 |
| 2.4355 |
1.4615 |
2.0510 |
3.8936 |
2.1589 |
3.3360 |
2.1436 |
1.1038 |
2.7317 |
1.0912 |
3.3647 |
| C7 |
2.5207 |
3.4703 |
2.8160 |
1.5287 |
2.9140 |
2.4355 |
|
1.4615 |
2.0510 |
2.1589 |
3.8936 |
2.1436 |
3.3360 |
2.7317 |
1.1038 |
3.3647 |
1.0912 |
| N8 |
2.8860 |
3.8627 |
3.3322 |
2.4488 |
2.4488 |
1.4615 |
1.4615 |
|
1.0110 |
3.3927 |
3.3927 |
2.7191 |
2.7191 |
2.1366 |
2.1366 |
2.0846 |
2.0846 |
| H9 |
3.8427 |
4.8515 |
4.1538 |
3.3384 |
3.3384 |
2.0510 |
2.0510 |
1.0110 |
| 4.1767 |
4.1767 |
3.6131 |
3.6131 |
2.4707 |
2.4707 |
2.3467 |
2.3467 |
| H10 |
2.1719 |
2.5323 |
2.4596 |
1.0921 |
3.4765 |
3.8936 |
2.1589 |
3.3927 |
4.1767 |
| 4.3110 |
1.7611 |
3.8297 |
4.1281 |
2.4474 |
4.9237 |
2.5122 |
| H11 |
2.1719 |
2.5323 |
2.4596 |
3.4765 |
1.0921 |
2.1589 |
3.8936 |
3.3927 |
4.1767 |
4.3110 |
| 3.8297 |
1.7611 |
2.4474 |
4.1281 |
2.5122 |
4.9237 |
| H12 |
2.1607 |
2.4727 |
3.0563 |
1.0926 |
2.8236 |
3.3360 |
2.1436 |
2.7191 |
3.6131 |
1.7611 |
3.8297 |
| 2.6827 |
4.0205 |
3.0475 |
4.1407 |
2.4468 |
| H13 |
2.1607 |
2.4727 |
3.0563 |
2.8236 |
1.0926 |
2.1436 |
3.3360 |
2.7191 |
3.6131 |
3.8297 |
1.7611 |
2.6827 |
| 3.0475 |
4.0205 |
2.4468 |
4.1407 |
| H14 |
2.8086 |
3.8099 |
2.6582 |
3.3340 |
2.1534 |
1.1038 |
2.7317 |
2.1366 |
2.4707 |
4.1281 |
2.4474 |
4.0205 |
3.0475 |
| 2.5637 |
1.7670 |
3.7129 |
| H15 |
2.8086 |
3.8099 |
2.6582 |
2.1534 |
3.3340 |
2.7317 |
1.1038 |
2.1366 |
2.4707 |
2.4474 |
4.1281 |
3.0475 |
4.0205 |
2.5637 |
| 3.7129 |
1.7670 |
| H16 |
3.4696 |
4.3039 |
3.8159 |
3.8981 |
2.1644 |
1.0912 |
3.3647 |
2.0846 |
2.3467 |
4.9237 |
2.5122 |
4.1407 |
2.4468 |
1.7670 |
3.7129 |
| 4.1595 |
| H17 |
3.4696 |
4.3039 |
3.8159 |
2.1644 |
3.8981 |
3.3647 |
1.0912 |
2.0846 |
2.3467 |
2.5122 |
4.9237 |
2.4468 |
4.1407 |
3.7129 |
1.7670 |
4.1595 |
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Maximum atom distance is 4.9237Å
between atoms H10 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C7 |
110.822 |
|
C1 |
C5 |
C6 |
110.822 |
|
C4 |
C1 |
C5 |
110.986 |
|
C4 |
C7 |
N8 |
109.934 |
|
C5 |
C6 |
N8 |
109.934 |
|
C6 |
N8 |
C7 |
112.855 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
110.516 |
|
C1 |
C4 |
H12 |
109.601 |
|
C1 |
C5 |
H11 |
110.516 |
|
C1 |
C5 |
H13 |
109.601 |
|
H2 |
C1 |
H3 |
106.600 |
|
H2 |
C1 |
C4 |
110.437 |
|
H2 |
C1 |
C5 |
110.437 |
|
H3 |
C1 |
C4 |
109.132 |
|
H3 |
C1 |
C5 |
109.132 |
|
C4 |
C7 |
H15 |
108.693 |
|
C4 |
C7 |
H17 |
110.293 |
|
C5 |
C6 |
H14 |
108.693 |
|
C5 |
C6 |
H16 |
110.293 |
|
C6 |
C5 |
H11 |
109.807 |
|
C6 |
C5 |
H13 |
108.580 |
|
C6 |
N8 |
H9 |
110.784 |
|
C7 |
C4 |
H10 |
109.807 |
|
C7 |
C4 |
H12 |
108.580 |
|
C7 |
N8 |
H9 |
110.784 |
|
N8 |
C6 |
H14 |
112.033 |
|
N8 |
C6 |
H16 |
108.632 |
|
N8 |
C7 |
H15 |
112.033 |
|
N8 |
C7 |
H17 |
108.632 |
|
H10 |
C4 |
H12 |
107.432 |
|
H11 |
C5 |
H13 |
107.432 |
|
H14 |
C6 |
H16 |
107.221 |
|
H15 |
C7 |
H17 |
107.221 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.