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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
HF/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6282 |
1.3308 |
0.0000 |
|
1.4563 |
0.0000 |
0.2111 |
| H2 |
0.5472 |
2.4138 |
0.0000 |
|
2.4683 |
0.0000 |
-0.1833 |
| H3 |
1.6928 |
1.1006 |
0.0000 |
|
1.5479 |
0.0000 |
1.2964 |
| C4 |
-0.0155 |
0.7466 |
1.2595 |
|
0.7094 |
1.2595 |
-0.2333 |
| C5 |
-0.0155 |
0.7466 |
-1.2595 |
|
0.7094 |
-1.2595 |
-0.2333 |
| C6 |
-0.0155 |
-0.7777 |
-1.2103 |
|
-0.7482 |
-1.2103 |
0.2129 |
| C7 |
-0.0155 |
-0.7777 |
1.2103 |
|
-0.7482 |
1.2103 |
0.2129 |
| N8 |
-0.6799 |
-1.2311 |
0.0000 |
|
-1.3762 |
0.0000 |
-0.2897 |
| H9 |
-0.7504 |
-2.2261 |
0.0000 |
|
-2.3482 |
0.0000 |
-0.0659 |
| H10 |
0.5084 |
1.0878 |
2.1483 |
|
1.1890 |
2.1483 |
0.1677 |
| H11 |
0.5084 |
1.0878 |
-2.1483 |
|
1.1890 |
-2.1483 |
0.1677 |
| H12 |
-1.0430 |
1.0911 |
1.3391 |
|
0.7380 |
1.3391 |
-1.3167 |
| H13 |
-1.0430 |
1.0911 |
-1.3391 |
|
0.7380 |
-1.3391 |
-1.3167 |
| H14 |
1.0168 |
-1.1404 |
-1.2726 |
|
-0.7928 |
-1.2726 |
1.3061 |
| H15 |
1.0168 |
-1.1404 |
1.2726 |
|
-0.7928 |
1.2726 |
1.3061 |
| H16 |
-0.5464 |
-1.1797 |
-2.0664 |
|
-1.2880 |
-2.0664 |
-0.1772 |
| H17 |
-0.5464 |
-1.1797 |
2.0664 |
|
-1.2880 |
2.0664 |
-0.1772 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
C5 |
C6 |
C7 |
N8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.0861 |
1.0892 |
1.5303 |
1.5303 |
2.5149 |
2.5149 |
2.8764 |
3.8146 |
2.1653 |
2.1653 |
2.1549 |
2.1549 |
2.8067 |
2.8067 |
3.4572 |
3.4572 |
| H2 |
1.0861 |
| 1.7427 |
2.1639 |
2.1639 |
3.4594 |
3.4594 |
3.8459 |
4.8179 |
2.5249 |
2.5249 |
2.4641 |
2.4641 |
3.8043 |
3.8043 |
4.2871 |
4.2871 |
| H3 |
1.0892 |
1.7427 |
| 2.1517 |
2.1517 |
2.8126 |
2.8126 |
3.3265 |
4.1274 |
2.4532 |
2.4532 |
3.0459 |
3.0459 |
2.6643 |
2.6643 |
3.8057 |
3.8057 |
| C4 |
1.5303 |
2.1639 |
2.1517 |
| 2.5191 |
2.9023 |
1.5252 |
2.4370 |
3.3111 |
1.0866 |
3.4647 |
1.0867 |
2.8156 |
3.3224 |
2.1510 |
3.8800 |
2.1549 |
| C5 |
1.5303 |
2.1639 |
2.1517 |
2.5191 |
|
1.5252 |
2.9023 |
2.4370 |
3.3111 |
3.4647 |
1.0866 |
2.8156 |
1.0867 |
2.1510 |
3.3224 |
2.1549 |
3.8800 |
| C6 |
2.5149 |
3.4594 |
2.8126 |
2.9023 |
1.5252 |
| 2.4205 |
1.4532 |
2.0255 |
3.8775 |
2.1528 |
3.3238 |
2.1366 |
1.0959 |
2.7133 |
1.0847 |
3.3437 |
| C7 |
2.5149 |
3.4594 |
2.8126 |
1.5252 |
2.9023 |
2.4205 |
|
1.4532 |
2.0255 |
2.1528 |
3.8775 |
2.1366 |
3.3238 |
2.7133 |
1.0959 |
3.3437 |
1.0847 |
| N8 |
2.8764 |
3.8459 |
3.3265 |
2.4370 |
2.4370 |
1.4532 |
1.4532 |
|
0.9975 |
3.3770 |
3.3770 |
2.7051 |
2.7051 |
2.1229 |
2.1229 |
2.0713 |
2.0713 |
| H9 |
3.8146 |
4.8179 |
4.1274 |
3.3111 |
3.3111 |
2.0255 |
2.0255 |
0.9975 |
| 4.1451 |
4.1451 |
3.5892 |
3.5892 |
2.4334 |
2.4334 |
2.3252 |
2.3252 |
| H10 |
2.1653 |
2.5249 |
2.4532 |
1.0866 |
3.4647 |
3.8775 |
2.1528 |
3.3770 |
4.1451 |
| 4.2967 |
1.7498 |
3.8169 |
4.1142 |
2.4475 |
4.9008 |
2.5022 |
| H11 |
2.1653 |
2.5249 |
2.4532 |
3.4647 |
1.0866 |
2.1528 |
3.8775 |
3.3770 |
4.1451 |
4.2967 |
| 3.8169 |
1.7498 |
2.4475 |
4.1142 |
2.5022 |
4.9008 |
| H12 |
2.1549 |
2.4641 |
3.0459 |
1.0867 |
2.8156 |
3.3238 |
2.1366 |
2.7051 |
3.5892 |
1.7498 |
3.8169 |
| 2.6782 |
4.0055 |
3.0376 |
4.1232 |
2.4356 |
| H13 |
2.1549 |
2.4641 |
3.0459 |
2.8156 |
1.0867 |
2.1366 |
3.3238 |
2.7051 |
3.5892 |
3.8169 |
1.7498 |
2.6782 |
| 3.0376 |
4.0055 |
2.4356 |
4.1232 |
| H14 |
2.8067 |
3.8043 |
2.6643 |
3.3224 |
2.1510 |
1.0959 |
2.7133 |
2.1229 |
2.4334 |
4.1142 |
2.4475 |
4.0055 |
3.0376 |
| 2.5453 |
1.7537 |
3.6871 |
| H15 |
2.8067 |
3.8043 |
2.6643 |
2.1510 |
3.3224 |
2.7133 |
1.0959 |
2.1229 |
2.4334 |
2.4475 |
4.1142 |
3.0376 |
4.0055 |
2.5453 |
| 3.6871 |
1.7537 |
| H16 |
3.4572 |
4.2871 |
3.8057 |
3.8800 |
2.1549 |
1.0847 |
3.3437 |
2.0713 |
2.3252 |
4.9008 |
2.5022 |
4.1232 |
2.4356 |
1.7537 |
3.6871 |
| 4.1328 |
| H17 |
3.4572 |
4.2871 |
3.8057 |
2.1549 |
3.8800 |
3.3437 |
1.0847 |
2.0713 |
2.3252 |
2.5022 |
4.9008 |
2.4356 |
4.1232 |
3.6871 |
1.7537 |
4.1328 |
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Maximum atom distance is 4.9008Å
between atoms H10 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C7 |
110.787 |
|
C1 |
C5 |
C6 |
110.787 |
|
C4 |
C1 |
C5 |
110.785 |
|
C4 |
C7 |
N8 |
109.798 |
|
C5 |
C6 |
N8 |
109.798 |
|
C6 |
N8 |
C7 |
112.784 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
110.525 |
|
C1 |
C4 |
H12 |
109.692 |
|
C1 |
C5 |
H11 |
110.525 |
|
C1 |
C5 |
H13 |
109.692 |
|
H2 |
C1 |
H3 |
106.473 |
|
H2 |
C1 |
C4 |
110.444 |
|
H2 |
C1 |
C5 |
110.444 |
|
H3 |
C1 |
C4 |
109.294 |
|
H3 |
C1 |
C5 |
109.294 |
|
C4 |
C7 |
H15 |
109.205 |
|
C4 |
C7 |
H17 |
110.175 |
|
C5 |
C6 |
H14 |
109.205 |
|
C5 |
C6 |
H16 |
110.175 |
|
C6 |
C5 |
H11 |
109.890 |
|
C6 |
C5 |
H13 |
108.615 |
|
C6 |
N8 |
H9 |
110.091 |
|
C7 |
C4 |
H10 |
109.890 |
|
C7 |
C4 |
H12 |
108.615 |
|
C7 |
N8 |
H9 |
110.091 |
|
N8 |
C6 |
H14 |
112.013 |
|
N8 |
C6 |
H16 |
108.538 |
|
N8 |
C7 |
H15 |
112.013 |
|
N8 |
C7 |
H17 |
108.538 |
|
H10 |
C4 |
H12 |
107.245 |
|
H11 |
C5 |
H13 |
107.245 |
|
H14 |
C6 |
H16 |
107.070 |
|
H15 |
C7 |
H17 |
107.070 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.