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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/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6266 |
1.3286 |
0.0000 |
|
-0.1827 |
0.5994 |
1.3286 |
| H2 |
0.5461 |
2.4099 |
0.0000 |
|
-0.1592 |
0.5223 |
2.4099 |
| H3 |
1.6885 |
1.0947 |
0.0000 |
|
-0.4924 |
1.6152 |
1.0947 |
| C4 |
-0.0164 |
0.7465 |
1.2576 |
|
1.2077 |
0.3511 |
0.7465 |
| C5 |
-0.0164 |
0.7465 |
-1.2576 |
|
-1.1982 |
-0.3824 |
0.7465 |
| C6 |
-0.0164 |
-0.7760 |
-1.2097 |
|
-1.1523 |
-0.3684 |
-0.7760 |
| C7 |
-0.0164 |
-0.7760 |
1.2097 |
|
1.1619 |
0.3371 |
-0.7760 |
| N8 |
-0.6746 |
-1.2326 |
0.0000 |
|
0.1967 |
-0.6453 |
-1.2326 |
| H9 |
-0.7531 |
-2.2258 |
0.0000 |
|
0.2196 |
-0.7203 |
-2.2258 |
| H10 |
0.5090 |
1.0864 |
2.1436 |
|
1.9020 |
1.1120 |
1.0864 |
| H11 |
0.5090 |
1.0864 |
-2.1436 |
|
-2.1989 |
-0.1381 |
1.0864 |
| H12 |
-1.0421 |
1.0915 |
1.3353 |
|
1.5811 |
-0.6074 |
1.0915 |
| H13 |
-1.0421 |
1.0915 |
-1.3353 |
|
-0.9734 |
-1.3862 |
1.0915 |
| H14 |
1.0154 |
-1.1342 |
-1.2705 |
|
-1.5114 |
0.6008 |
-1.1342 |
| H15 |
1.0154 |
-1.1342 |
1.2705 |
|
0.9192 |
1.3418 |
-1.1342 |
| H16 |
-0.5456 |
-1.1774 |
-2.0652 |
|
-1.8164 |
-1.1241 |
-1.1774 |
| H17 |
-0.5456 |
-1.1774 |
2.0652 |
|
2.1346 |
0.0803 |
-1.1774 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
C5 |
C6 |
C7 |
N8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.0843 |
1.0874 |
1.5277 |
1.5277 |
2.5112 |
2.5112 |
2.8729 |
3.8128 |
2.1604 |
2.1604 |
2.1503 |
2.1503 |
2.7983 |
2.7983 |
3.4525 |
3.4525 |
| H2 |
1.0843 |
| 1.7422 |
2.1599 |
2.1599 |
3.4540 |
3.4540 |
3.8417 |
4.8143 |
2.5195 |
2.5195 |
2.4583 |
2.4583 |
3.7941 |
3.7941 |
4.2809 |
4.2809 |
| H3 |
1.0874 |
1.7422 |
| 2.1470 |
2.1470 |
2.8053 |
2.8053 |
3.3168 |
4.1215 |
2.4467 |
2.4467 |
3.0396 |
3.0396 |
2.6524 |
2.6524 |
3.7972 |
3.7972 |
| C4 |
1.5277 |
2.1599 |
2.1470 |
| 2.5152 |
2.8992 |
1.5232 |
2.4355 |
3.3103 |
1.0847 |
3.4583 |
1.0850 |
2.8097 |
3.3155 |
2.1451 |
3.8759 |
2.1526 |
| C5 |
1.5277 |
2.1599 |
2.1470 |
2.5152 |
|
1.5232 |
2.8992 |
2.4355 |
3.3103 |
3.4583 |
1.0847 |
2.8097 |
1.0850 |
2.1451 |
3.3155 |
2.1526 |
3.8759 |
| C6 |
2.5112 |
3.4540 |
2.8053 |
2.8992 |
1.5232 |
| 2.4193 |
1.4509 |
2.0268 |
3.8716 |
2.1487 |
3.3191 |
2.1344 |
1.0939 |
2.7100 |
1.0831 |
3.3416 |
| C7 |
2.5112 |
3.4540 |
2.8053 |
1.5232 |
2.8992 |
2.4193 |
|
1.4509 |
2.0268 |
2.1487 |
3.8716 |
2.1344 |
3.3191 |
2.7100 |
1.0939 |
3.3416 |
1.0831 |
| N8 |
2.8729 |
3.8417 |
3.3168 |
2.4355 |
2.4355 |
1.4509 |
1.4509 |
|
0.9962 |
3.3726 |
3.3726 |
2.7055 |
2.7055 |
2.1166 |
2.1166 |
2.0700 |
2.0700 |
| H9 |
3.8128 |
4.8143 |
4.1215 |
3.3103 |
3.3103 |
2.0268 |
2.0268 |
0.9962 |
| 4.1423 |
4.1423 |
3.5876 |
3.5876 |
2.4359 |
2.4359 |
2.3254 |
2.3254 |
| H10 |
2.1604 |
2.5195 |
2.4467 |
1.0847 |
3.4583 |
3.8716 |
2.1487 |
3.3726 |
4.1423 |
| 4.2872 |
1.7491 |
3.8090 |
4.1041 |
2.4392 |
4.8940 |
2.4987 |
| H11 |
2.1604 |
2.5195 |
2.4467 |
3.4583 |
1.0847 |
2.1487 |
3.8716 |
3.3726 |
4.1423 |
4.2872 |
| 3.8090 |
1.7491 |
2.4392 |
4.1041 |
2.4987 |
4.8940 |
| H12 |
2.1503 |
2.4583 |
3.0396 |
1.0850 |
2.8097 |
3.3191 |
2.1344 |
2.7055 |
3.5876 |
1.7491 |
3.8090 |
| 2.6706 |
3.9972 |
3.0317 |
4.1180 |
2.4346 |
| H13 |
2.1503 |
2.4583 |
3.0396 |
2.8097 |
1.0850 |
2.1344 |
3.3191 |
2.7055 |
3.5876 |
3.8090 |
1.7491 |
2.6706 |
| 3.0317 |
3.9972 |
2.4346 |
4.1180 |
| H14 |
2.7983 |
3.7941 |
2.6524 |
3.3155 |
2.1451 |
1.0939 |
2.7100 |
2.1166 |
2.4359 |
4.1041 |
2.4392 |
3.9972 |
3.0317 |
| 2.5410 |
1.7522 |
3.6832 |
| H15 |
2.7983 |
3.7941 |
2.6524 |
2.1451 |
3.3155 |
2.7100 |
1.0939 |
2.1166 |
2.4359 |
2.4392 |
4.1041 |
3.0317 |
3.9972 |
2.5410 |
| 3.6832 |
1.7522 |
| H16 |
3.4525 |
4.2809 |
3.7972 |
3.8759 |
2.1526 |
1.0831 |
3.3416 |
2.0700 |
2.3254 |
4.8940 |
2.4987 |
4.1180 |
2.4346 |
1.7522 |
3.6832 |
| 4.1305 |
| H17 |
3.4525 |
4.2809 |
3.7972 |
2.1526 |
3.8759 |
3.3416 |
1.0831 |
2.0700 |
2.3254 |
2.4987 |
4.8940 |
2.4346 |
4.1180 |
3.6832 |
1.7522 |
4.1305 |
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Maximum atom distance is 4.8940Å
between atoms H10 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C7 |
110.792 |
|
C1 |
C5 |
C6 |
110.792 |
|
C4 |
C1 |
C5 |
110.811 |
|
C4 |
C7 |
N8 |
109.925 |
|
C5 |
C6 |
N8 |
109.925 |
|
C6 |
N8 |
C7 |
112.970 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
110.431 |
|
C1 |
C4 |
H12 |
109.612 |
|
C1 |
C5 |
H11 |
110.431 |
|
C1 |
C5 |
H13 |
109.612 |
|
H2 |
C1 |
H3 |
106.684 |
|
H2 |
C1 |
C4 |
110.410 |
|
H2 |
C1 |
C5 |
110.410 |
|
H3 |
C1 |
C4 |
109.212 |
|
H3 |
C1 |
C5 |
109.212 |
|
C4 |
C7 |
H15 |
108.995 |
|
C4 |
C7 |
H17 |
110.216 |
|
C5 |
C6 |
H14 |
108.995 |
|
C5 |
C6 |
H16 |
110.216 |
|
C6 |
C5 |
H11 |
109.813 |
|
C6 |
C5 |
H13 |
108.671 |
|
C6 |
N8 |
H9 |
110.455 |
|
C7 |
C4 |
H10 |
109.813 |
|
C7 |
C4 |
H12 |
108.671 |
|
C7 |
N8 |
H9 |
110.455 |
|
N8 |
C6 |
H14 |
111.793 |
|
N8 |
C6 |
H16 |
108.679 |
|
N8 |
C7 |
H15 |
111.793 |
|
N8 |
C7 |
H17 |
108.679 |
|
H10 |
C4 |
H12 |
107.442 |
|
H11 |
C5 |
H13 |
107.442 |
|
H14 |
C6 |
H16 |
107.194 |
|
H15 |
C7 |
H17 |
107.194 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.