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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
BLYP/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6381 |
1.3448 |
0.0000 |
|
-0.1995 |
0.6061 |
1.3448 |
| H2 |
0.5649 |
2.4459 |
0.0000 |
|
-0.1766 |
0.5366 |
2.4459 |
| H3 |
1.7175 |
1.1009 |
0.0000 |
|
-0.5370 |
1.6314 |
1.1009 |
| C4 |
-0.0133 |
0.7560 |
1.2753 |
|
1.2155 |
0.3861 |
0.7560 |
| C5 |
-0.0133 |
0.7560 |
-1.2753 |
|
-1.2072 |
-0.4114 |
0.7560 |
| C6 |
-0.0133 |
-0.7873 |
-1.2249 |
|
-1.1593 |
-0.3956 |
-0.7873 |
| C7 |
-0.0133 |
-0.7873 |
1.2249 |
|
1.1676 |
0.3703 |
-0.7873 |
| N8 |
-0.7079 |
-1.2411 |
0.0000 |
|
0.2213 |
-0.6724 |
-1.2411 |
| H9 |
-0.7584 |
-2.2656 |
0.0000 |
|
0.2371 |
-0.7203 |
-2.2656 |
| H10 |
0.5197 |
1.1003 |
2.1784 |
|
1.9067 |
1.1747 |
1.1003 |
| H11 |
0.5197 |
1.1003 |
-2.1784 |
|
-2.2317 |
-0.1875 |
1.1003 |
| H12 |
-1.0576 |
1.1054 |
1.3543 |
|
1.6171 |
-0.5812 |
1.1054 |
| H13 |
-1.0576 |
1.1054 |
-1.3543 |
|
-0.9557 |
-1.4280 |
1.1054 |
| H14 |
1.0429 |
-1.1470 |
-1.2798 |
|
-1.5417 |
0.5904 |
-1.1470 |
| H15 |
1.0429 |
-1.1470 |
1.2798 |
|
0.8896 |
1.3907 |
-1.1470 |
| H16 |
-0.5436 |
-1.2018 |
-2.0988 |
|
-1.8236 |
-1.1725 |
-1.2018 |
| H17 |
-0.5436 |
-1.2018 |
2.0988 |
|
2.1635 |
0.1399 |
-1.2018 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
C5 |
C6 |
C7 |
N8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.1036 |
1.1067 |
1.5483 |
1.5483 |
2.5437 |
2.5437 |
2.9152 |
3.8710 |
2.1953 |
2.1953 |
2.1833 |
2.1833 |
2.8303 |
2.8303 |
3.5052 |
3.5052 |
| H2 |
1.1036 |
| 1.7713 |
2.1946 |
2.1946 |
3.5055 |
3.5055 |
3.9005 |
4.8938 |
2.5609 |
2.5609 |
2.5027 |
2.5027 |
3.8439 |
3.8439 |
4.3520 |
4.3520 |
| H3 |
1.1067 |
1.7713 |
| 2.1774 |
2.1774 |
2.8393 |
2.8393 |
3.3716 |
4.1789 |
2.4860 |
2.4860 |
3.0880 |
3.0880 |
2.6733 |
2.6733 |
3.8497 |
3.8497 |
| C4 |
1.5483 |
2.1946 |
2.1774 |
| 2.5505 |
2.9381 |
1.5442 |
2.4693 |
3.3633 |
1.1037 |
3.5115 |
1.1040 |
2.8508 |
3.3564 |
2.1765 |
3.9368 |
2.1892 |
| C5 |
1.5483 |
2.1946 |
2.1774 |
2.5505 |
|
1.5442 |
2.9381 |
2.4693 |
3.3633 |
3.5115 |
1.1037 |
2.8508 |
1.1040 |
2.1765 |
3.3564 |
2.1892 |
3.9368 |
| C6 |
2.5437 |
3.5055 |
2.8393 |
2.9381 |
1.5442 |
| 2.4497 |
1.4794 |
2.0593 |
3.9280 |
2.1809 |
3.3653 |
2.1656 |
1.1171 |
2.7420 |
1.1031 |
3.3911 |
| C7 |
2.5437 |
3.5055 |
2.8393 |
1.5442 |
2.9381 |
2.4497 |
|
1.4794 |
2.0593 |
2.1809 |
3.9280 |
2.1656 |
3.3653 |
2.7420 |
1.1171 |
3.3911 |
1.1031 |
| N8 |
2.9152 |
3.9005 |
3.3716 |
2.4693 |
2.4693 |
1.4794 |
1.4794 |
|
1.0258 |
3.4255 |
3.4255 |
2.7317 |
2.7317 |
2.1707 |
2.1707 |
2.1056 |
2.1056 |
| H9 |
3.8710 |
4.8938 |
4.1789 |
3.3633 |
3.3633 |
2.0593 |
2.0593 |
1.0258 |
| 4.2081 |
4.2081 |
3.6452 |
3.6452 |
2.4766 |
2.4766 |
2.3628 |
2.3628 |
| H10 |
2.1953 |
2.5609 |
2.4860 |
1.1037 |
3.5115 |
3.9280 |
2.1809 |
3.4255 |
4.2081 |
| 4.3568 |
1.7796 |
3.8688 |
4.1573 |
2.4762 |
4.9724 |
2.5370 |
| H11 |
2.1953 |
2.5609 |
2.4860 |
3.5115 |
1.1037 |
2.1809 |
3.9280 |
3.4255 |
4.2081 |
4.3568 |
| 3.8688 |
1.7796 |
2.4762 |
4.1573 |
2.5370 |
4.9724 |
| H12 |
2.1833 |
2.5027 |
3.0880 |
1.1040 |
2.8508 |
3.3653 |
2.1656 |
2.7317 |
3.6452 |
1.7796 |
3.8688 |
| 2.7086 |
4.0526 |
3.0807 |
4.1847 |
2.4783 |
| H13 |
2.1833 |
2.5027 |
3.0880 |
2.8508 |
1.1040 |
2.1656 |
3.3653 |
2.7317 |
3.6452 |
3.8688 |
1.7796 |
2.7086 |
| 3.0807 |
4.0526 |
2.4783 |
4.1847 |
| H14 |
2.8303 |
3.8439 |
2.6733 |
3.3564 |
2.1765 |
1.1171 |
2.7420 |
2.1707 |
2.4766 |
4.1573 |
2.4762 |
4.0526 |
3.0807 |
| 2.5596 |
1.7862 |
3.7330 |
| H15 |
2.8303 |
3.8439 |
2.6733 |
2.1765 |
3.3564 |
2.7420 |
1.1171 |
2.1707 |
2.4766 |
2.4762 |
4.1573 |
3.0807 |
4.0526 |
2.5596 |
| 3.7330 |
1.7862 |
| H16 |
3.5052 |
4.3520 |
3.8497 |
3.9368 |
2.1892 |
1.1031 |
3.3911 |
2.1056 |
2.3628 |
4.9724 |
2.5370 |
4.1847 |
2.4783 |
1.7862 |
3.7330 |
| 4.1976 |
| H17 |
3.5052 |
4.3520 |
3.8497 |
2.1892 |
3.9368 |
3.3911 |
1.1031 |
2.1056 |
2.3628 |
2.5370 |
4.9724 |
2.4783 |
4.1847 |
3.7330 |
1.7862 |
4.1976 |
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Maximum atom distance is 4.9724Å
between atoms H10 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C7 |
110.681 |
|
C1 |
C5 |
C6 |
110.681 |
|
C4 |
C1 |
C5 |
110.906 |
|
C4 |
C7 |
N8 |
109.485 |
|
C5 |
C6 |
N8 |
109.485 |
|
C6 |
N8 |
C7 |
111.775 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
110.622 |
|
C1 |
C4 |
H12 |
109.669 |
|
C1 |
C5 |
H11 |
110.622 |
|
C1 |
C5 |
H13 |
109.669 |
|
H2 |
C1 |
H3 |
106.532 |
|
H2 |
C1 |
C4 |
110.580 |
|
H2 |
C1 |
C5 |
110.580 |
|
H3 |
C1 |
C4 |
109.061 |
|
H3 |
C1 |
C5 |
109.061 |
|
C4 |
C7 |
H15 |
108.675 |
|
C4 |
C7 |
H17 |
110.469 |
|
C5 |
C6 |
H14 |
108.675 |
|
C5 |
C6 |
H16 |
110.469 |
|
C6 |
C5 |
H11 |
109.781 |
|
C6 |
C5 |
H13 |
108.578 |
|
C6 |
N8 |
H9 |
109.233 |
|
C7 |
C4 |
H10 |
109.781 |
|
C7 |
C4 |
H12 |
108.578 |
|
C7 |
N8 |
H9 |
109.233 |
|
N8 |
C6 |
H14 |
112.700 |
|
N8 |
C6 |
H16 |
108.361 |
|
N8 |
C7 |
H15 |
112.700 |
|
N8 |
C7 |
H17 |
108.361 |
|
H10 |
C4 |
H12 |
107.429 |
|
H11 |
C5 |
H13 |
107.429 |
|
H14 |
C6 |
H16 |
107.130 |
|
H15 |
C7 |
H17 |
107.130 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.