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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-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6338 |
1.3297 |
0.0000 |
|
1.4578 |
0.0000 |
0.2110 |
| H2 |
0.5594 |
2.4226 |
0.0000 |
|
2.4795 |
0.0000 |
-0.1842 |
| H3 |
1.7049 |
1.0833 |
0.0000 |
|
1.5402 |
0.0000 |
1.3069 |
| C4 |
-0.0157 |
0.7496 |
1.2614 |
|
0.7112 |
1.2614 |
-0.2373 |
| C5 |
-0.0157 |
0.7496 |
-1.2614 |
|
0.7112 |
-1.2614 |
-0.2373 |
| C6 |
-0.0157 |
-0.7782 |
-1.2131 |
|
-0.7478 |
-1.2131 |
0.2158 |
| C7 |
-0.0157 |
-0.7782 |
1.2131 |
|
-0.7478 |
1.2131 |
0.2158 |
| N8 |
-0.6861 |
-1.2340 |
0.0000 |
|
-1.3819 |
0.0000 |
-0.2893 |
| H9 |
-0.7746 |
-2.2435 |
0.0000 |
|
-2.3723 |
0.0000 |
-0.0744 |
| H10 |
0.5135 |
1.0927 |
2.1574 |
|
1.1958 |
2.1574 |
0.1664 |
| H11 |
0.5135 |
1.0927 |
-2.1574 |
|
1.1958 |
-2.1574 |
0.1664 |
| H12 |
-1.0533 |
1.0969 |
1.3349 |
|
0.7353 |
1.3349 |
-1.3312 |
| H13 |
-1.0533 |
1.0969 |
-1.3349 |
|
0.7353 |
-1.3349 |
-1.3312 |
| H14 |
1.0311 |
-1.1358 |
-1.2690 |
|
-0.7789 |
-1.2690 |
1.3216 |
| H15 |
1.0311 |
-1.1358 |
1.2690 |
|
-0.7789 |
1.2690 |
1.3216 |
| H16 |
-0.5477 |
-1.1837 |
-2.0797 |
|
-1.2928 |
-2.0797 |
-0.1720 |
| H17 |
-0.5477 |
-1.1837 |
2.0797 |
|
-1.2928 |
2.0797 |
-0.1720 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
C5 |
C6 |
C7 |
N8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.0955 |
1.0991 |
1.5328 |
1.5328 |
2.5172 |
2.5172 |
2.8835 |
3.8407 |
2.1737 |
2.1737 |
2.1638 |
2.1638 |
2.8012 |
2.8012 |
3.4696 |
3.4696 |
| H2 |
1.0955 |
| 1.7624 |
2.1727 |
2.1727 |
3.4709 |
3.4709 |
3.8629 |
4.8530 |
2.5348 |
2.5348 |
2.4779 |
2.4779 |
3.8073 |
3.8073 |
4.3076 |
4.3076 |
| H3 |
1.0991 |
1.7624 |
| 2.1594 |
2.1594 |
2.8102 |
2.8102 |
3.3296 |
4.1491 |
2.4645 |
2.4645 |
3.0642 |
3.0642 |
2.6436 |
2.6436 |
3.8129 |
3.8129 |
| C4 |
1.5328 |
2.1727 |
2.1594 |
| 2.5227 |
2.9081 |
1.5285 |
2.4444 |
3.3355 |
1.0958 |
3.4765 |
1.0966 |
2.8173 |
3.3247 |
2.1566 |
3.8966 |
2.1657 |
| C5 |
1.5328 |
2.1727 |
2.1594 |
2.5227 |
|
1.5285 |
2.9081 |
2.4444 |
3.3355 |
3.4765 |
1.0958 |
2.8173 |
1.0966 |
2.1566 |
3.3247 |
2.1657 |
3.8966 |
| C6 |
2.5172 |
3.4709 |
2.8102 |
2.9081 |
1.5285 |
| 2.4262 |
1.4590 |
2.0481 |
3.8911 |
2.1615 |
3.3293 |
2.1465 |
1.1077 |
2.7175 |
1.0947 |
3.3600 |
| C7 |
2.5172 |
3.4709 |
2.8102 |
1.5285 |
2.9081 |
2.4262 |
|
1.4590 |
2.0481 |
2.1615 |
3.8911 |
2.1465 |
3.3293 |
2.7175 |
1.1077 |
3.3600 |
1.0947 |
| N8 |
2.8835 |
3.8629 |
3.3296 |
2.4444 |
2.4444 |
1.4590 |
1.4590 |
|
1.0134 |
3.3922 |
3.3922 |
2.7111 |
2.7111 |
2.1375 |
2.1375 |
2.0849 |
2.0849 |
| H9 |
3.8407 |
4.8530 |
4.1491 |
3.3355 |
3.3355 |
2.0481 |
2.0481 |
1.0134 |
| 4.1766 |
4.1766 |
3.6081 |
3.6081 |
2.4694 |
2.4694 |
2.3452 |
2.3452 |
| H10 |
2.1737 |
2.5348 |
2.4645 |
1.0958 |
3.4765 |
3.8911 |
2.1615 |
3.3922 |
4.1766 |
| 4.3148 |
1.7696 |
3.8276 |
4.1200 |
2.4543 |
4.9255 |
2.5127 |
| H11 |
2.1737 |
2.5348 |
2.4645 |
3.4765 |
1.0958 |
2.1615 |
3.8911 |
3.3922 |
4.1766 |
4.3148 |
| 3.8276 |
1.7696 |
2.4543 |
4.1200 |
2.5127 |
4.9255 |
| H12 |
2.1638 |
2.4779 |
3.0642 |
1.0966 |
2.8173 |
3.3293 |
2.1465 |
2.7111 |
3.6081 |
1.7696 |
3.8276 |
| 2.6697 |
4.0137 |
3.0552 |
4.1371 |
2.4519 |
| H13 |
2.1638 |
2.4779 |
3.0642 |
2.8173 |
1.0966 |
2.1465 |
3.3293 |
2.7111 |
3.6081 |
3.8276 |
1.7696 |
2.6697 |
| 3.0552 |
4.0137 |
2.4519 |
4.1371 |
| H14 |
2.8012 |
3.8073 |
2.6436 |
3.3247 |
2.1566 |
1.1077 |
2.7175 |
2.1375 |
2.4694 |
4.1200 |
2.4543 |
4.0137 |
3.0552 |
| 2.5380 |
1.7755 |
3.7025 |
| H15 |
2.8012 |
3.8073 |
2.6436 |
2.1566 |
3.3247 |
2.7175 |
1.1077 |
2.1375 |
2.4694 |
2.4543 |
4.1200 |
3.0552 |
4.0137 |
2.5380 |
| 3.7025 |
1.7755 |
| H16 |
3.4696 |
4.3076 |
3.8129 |
3.8966 |
2.1657 |
1.0947 |
3.3600 |
2.0849 |
2.3452 |
4.9255 |
2.5127 |
4.1371 |
2.4519 |
1.7755 |
3.7025 |
| 4.1594 |
| H17 |
3.4696 |
4.3076 |
3.8129 |
2.1657 |
3.8966 |
3.3600 |
1.0947 |
2.0849 |
2.3452 |
2.5127 |
4.9255 |
2.4519 |
4.1371 |
3.7025 |
1.7755 |
4.1594 |
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Maximum atom distance is 4.9255Å
between atoms H10 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C7 |
110.626 |
|
C1 |
C5 |
C6 |
110.626 |
|
C4 |
C1 |
C5 |
110.758 |
|
C4 |
C7 |
N8 |
109.786 |
|
C5 |
C6 |
N8 |
109.786 |
|
C6 |
N8 |
C7 |
112.496 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
110.475 |
|
C1 |
C4 |
H12 |
109.647 |
|
C1 |
C5 |
H11 |
110.475 |
|
C1 |
C5 |
H13 |
109.647 |
|
H2 |
C1 |
H3 |
106.851 |
|
H2 |
C1 |
C4 |
110.412 |
|
H2 |
C1 |
C5 |
110.412 |
|
H3 |
C1 |
C4 |
109.156 |
|
H3 |
C1 |
C5 |
109.156 |
|
C4 |
C7 |
H15 |
108.730 |
|
C4 |
C7 |
H17 |
110.194 |
|
C5 |
C6 |
H14 |
108.730 |
|
C5 |
C6 |
H16 |
110.194 |
|
C6 |
C5 |
H11 |
109.802 |
|
C6 |
C5 |
H13 |
108.584 |
|
C6 |
N8 |
H9 |
110.569 |
|
C7 |
C4 |
H10 |
109.802 |
|
C7 |
C4 |
H12 |
108.584 |
|
C7 |
N8 |
H9 |
110.569 |
|
N8 |
C6 |
H14 |
112.045 |
|
N8 |
C6 |
H16 |
108.616 |
|
N8 |
C7 |
H15 |
112.045 |
|
N8 |
C7 |
H17 |
108.616 |
|
H10 |
C4 |
H12 |
107.637 |
|
H11 |
C5 |
H13 |
107.637 |
|
H14 |
C6 |
H16 |
107.440 |
|
H15 |
C7 |
H17 |
107.440 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.