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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
B1B95/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6355 |
1.3206 |
0.0000 |
|
-0.1910 |
0.6062 |
1.3206 |
| H2 |
0.5775 |
2.4194 |
0.0000 |
|
-0.1736 |
0.5508 |
2.4194 |
| H3 |
1.7093 |
1.0632 |
0.0000 |
|
-0.5138 |
1.6302 |
1.0632 |
| C4 |
-0.0136 |
0.7448 |
1.2540 |
|
1.2001 |
0.3639 |
0.7448 |
| C5 |
-0.0136 |
0.7448 |
-1.2540 |
|
-1.1919 |
-0.3900 |
0.7448 |
| C6 |
-0.0136 |
-0.7758 |
-1.2005 |
|
-1.1408 |
-0.3739 |
-0.7758 |
| C7 |
-0.0136 |
-0.7758 |
1.2005 |
|
1.1490 |
0.3479 |
-0.7758 |
| N8 |
-0.7031 |
-1.2168 |
0.0000 |
|
0.2113 |
-0.6706 |
-1.2168 |
| H9 |
-0.7750 |
-2.2313 |
0.0000 |
|
0.2330 |
-0.7392 |
-2.2313 |
| H10 |
0.5089 |
1.0911 |
2.1583 |
|
1.9055 |
1.1342 |
1.0911 |
| H11 |
0.5089 |
1.0911 |
-2.1583 |
|
-2.2114 |
-0.1634 |
1.0911 |
| H12 |
-1.0574 |
1.0908 |
1.3228 |
|
1.5795 |
-0.6109 |
1.0908 |
| H13 |
-1.0574 |
1.0908 |
-1.3228 |
|
-0.9437 |
-1.4061 |
1.0908 |
| H14 |
1.0409 |
-1.1338 |
-1.2420 |
|
-1.4974 |
0.6194 |
-1.1338 |
| H15 |
1.0409 |
-1.1338 |
1.2420 |
|
0.8716 |
1.3661 |
-1.1338 |
| H16 |
-0.5306 |
-1.1902 |
-2.0782 |
|
-1.8226 |
-1.1307 |
-1.1902 |
| H17 |
-0.5306 |
-1.1902 |
2.0782 |
|
2.1415 |
0.1186 |
-1.1902 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
C5 |
C6 |
C7 |
N8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.1002 |
1.1042 |
1.5250 |
1.5250 |
2.5016 |
2.5016 |
2.8689 |
3.8218 |
2.1741 |
2.1741 |
2.1607 |
2.1607 |
2.7805 |
2.7805 |
3.4617 |
3.4617 |
| H2 |
1.1002 |
| 1.7664 |
2.1740 |
2.1740 |
3.4641 |
3.4641 |
3.8551 |
4.8434 |
2.5352 |
2.5352 |
2.4875 |
2.4875 |
3.7924 |
3.7924 |
4.3100 |
4.3100 |
| H3 |
1.1042 |
1.7664 |
| 2.1546 |
2.1546 |
2.7914 |
2.7914 |
3.3193 |
4.1262 |
2.4698 |
2.4698 |
3.0668 |
3.0668 |
2.6108 |
2.6108 |
3.7966 |
3.7966 |
| C4 |
1.5250 |
2.1740 |
2.1546 |
| 2.5080 |
2.8873 |
1.5216 |
2.4281 |
3.3180 |
1.1003 |
3.4694 |
1.1018 |
2.8016 |
3.2971 |
2.1544 |
3.8878 |
2.1658 |
| C5 |
1.5250 |
2.1740 |
2.1546 |
2.5080 |
|
1.5216 |
2.8873 |
2.4281 |
3.3180 |
3.4694 |
1.1003 |
2.8016 |
1.1018 |
2.1544 |
3.2971 |
2.1658 |
3.8878 |
| C6 |
2.5016 |
3.4641 |
2.7914 |
2.8873 |
1.5216 |
| 2.4009 |
1.4529 |
2.0345 |
3.8781 |
2.1624 |
3.3076 |
2.1421 |
1.1144 |
2.6843 |
1.0997 |
3.3449 |
| C7 |
2.5016 |
3.4641 |
2.7914 |
1.5216 |
2.8873 |
2.4009 |
|
1.4529 |
2.0345 |
2.1624 |
3.8781 |
2.1421 |
3.3076 |
2.6843 |
1.1144 |
3.3449 |
1.0997 |
| N8 |
2.8689 |
3.8551 |
3.3193 |
2.4281 |
2.4281 |
1.4529 |
1.4529 |
|
1.0171 |
3.3843 |
3.3843 |
2.6833 |
2.6833 |
2.1426 |
2.1426 |
2.0855 |
2.0855 |
| H9 |
3.8218 |
4.8434 |
4.1262 |
3.3180 |
3.3180 |
2.0345 |
2.0345 |
1.0171 |
| 4.1647 |
4.1647 |
3.5869 |
3.5869 |
2.4586 |
2.4586 |
2.3372 |
2.3372 |
| H10 |
2.1741 |
2.5352 |
2.4698 |
1.1003 |
3.4694 |
3.8781 |
2.1624 |
3.3843 |
4.1647 |
| 4.3166 |
1.7752 |
3.8172 |
4.0981 |
2.4643 |
4.9226 |
2.5082 |
| H11 |
2.1741 |
2.5352 |
2.4698 |
3.4694 |
1.1003 |
2.1624 |
3.8781 |
3.3843 |
4.1647 |
4.3166 |
| 3.8172 |
1.7752 |
2.4643 |
4.0981 |
2.5082 |
4.9226 |
| H12 |
2.1607 |
2.4875 |
3.0668 |
1.1018 |
2.8016 |
3.3076 |
2.1421 |
2.6833 |
3.5869 |
1.7752 |
3.8172 |
| 2.6456 |
3.9912 |
3.0591 |
4.1288 |
2.4599 |
| H13 |
2.1607 |
2.4875 |
3.0668 |
2.8016 |
1.1018 |
2.1421 |
3.3076 |
2.6833 |
3.5869 |
3.8172 |
1.7752 |
2.6456 |
| 3.0591 |
3.9912 |
2.4599 |
4.1288 |
| H14 |
2.7805 |
3.7924 |
2.6108 |
3.2971 |
2.1544 |
1.1144 |
2.6843 |
2.1426 |
2.4586 |
4.0981 |
2.4643 |
3.9912 |
3.0591 |
| 2.4839 |
1.7810 |
3.6737 |
| H15 |
2.7805 |
3.7924 |
2.6108 |
2.1544 |
3.2971 |
2.6843 |
1.1144 |
2.1426 |
2.4586 |
2.4643 |
4.0981 |
3.0591 |
3.9912 |
2.4839 |
| 3.6737 |
1.7810 |
| H16 |
3.4617 |
4.3100 |
3.7966 |
3.8878 |
2.1658 |
1.0997 |
3.3449 |
2.0855 |
2.3372 |
4.9226 |
2.5082 |
4.1288 |
2.4599 |
1.7810 |
3.6737 |
| 4.1563 |
| H17 |
3.4617 |
4.3100 |
3.7966 |
2.1658 |
3.8878 |
3.3449 |
1.0997 |
2.0855 |
2.3372 |
2.5082 |
4.9226 |
2.4599 |
4.1288 |
3.6737 |
1.7810 |
4.1563 |
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Maximum atom distance is 4.9226Å
between atoms H10 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C7 |
110.393 |
|
C1 |
C5 |
C6 |
110.393 |
|
C4 |
C1 |
C5 |
110.632 |
|
C4 |
C7 |
N8 |
109.414 |
|
C5 |
C6 |
N8 |
109.414 |
|
C6 |
N8 |
C7 |
111.434 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
110.780 |
|
C1 |
C4 |
H12 |
109.635 |
|
C1 |
C5 |
H11 |
110.780 |
|
C1 |
C5 |
H13 |
109.635 |
|
H2 |
C1 |
H3 |
106.506 |
|
H2 |
C1 |
C4 |
110.772 |
|
H2 |
C1 |
C5 |
110.772 |
|
H3 |
C1 |
C4 |
109.021 |
|
H3 |
C1 |
C5 |
109.021 |
|
C4 |
C7 |
H15 |
108.646 |
|
C4 |
C7 |
H17 |
110.396 |
|
C5 |
C6 |
H14 |
108.646 |
|
C5 |
C6 |
H16 |
110.396 |
|
C6 |
C5 |
H11 |
110.086 |
|
C6 |
C5 |
H13 |
108.424 |
|
C6 |
N8 |
H9 |
109.653 |
|
C7 |
C4 |
H10 |
110.086 |
|
C7 |
C4 |
H12 |
108.424 |
|
C7 |
N8 |
H9 |
109.653 |
|
N8 |
C6 |
H14 |
112.476 |
|
N8 |
C6 |
H16 |
108.786 |
|
N8 |
C7 |
H15 |
112.476 |
|
N8 |
C7 |
H17 |
108.786 |
|
H10 |
C4 |
H12 |
107.445 |
|
H11 |
C5 |
H13 |
107.445 |
|
H14 |
C6 |
H16 |
107.102 |
|
H15 |
C7 |
H17 |
107.102 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.