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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
mPW1PW91/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6326 |
1.3243 |
0.0000 |
|
-0.1961 |
0.6014 |
1.3243 |
| H2 |
0.5661 |
2.4159 |
0.0000 |
|
-0.1754 |
0.5382 |
2.4159 |
| H3 |
1.7012 |
1.0753 |
0.0000 |
|
-0.5273 |
1.6174 |
1.0753 |
| C4 |
-0.0143 |
0.7461 |
1.2570 |
|
1.1995 |
0.3760 |
0.7461 |
| C5 |
-0.0143 |
0.7461 |
-1.2570 |
|
-1.1907 |
-0.4032 |
0.7461 |
| C6 |
-0.0143 |
-0.7764 |
-1.2063 |
|
-1.1425 |
-0.3875 |
-0.7764 |
| C7 |
-0.0143 |
-0.7764 |
1.2063 |
|
1.1514 |
0.3603 |
-0.7764 |
| N8 |
-0.6933 |
-1.2239 |
0.0000 |
|
0.2149 |
-0.6591 |
-1.2239 |
| H9 |
-0.7728 |
-2.2320 |
0.0000 |
|
0.2395 |
-0.7347 |
-2.2320 |
| H10 |
0.5098 |
1.0897 |
2.1536 |
|
1.8896 |
1.1521 |
1.0897 |
| H11 |
0.5098 |
1.0897 |
-2.1536 |
|
-2.2056 |
-0.1828 |
1.0897 |
| H12 |
-1.0509 |
1.0907 |
1.3296 |
|
1.5898 |
-0.5871 |
1.0907 |
| H13 |
-1.0509 |
1.0907 |
-1.3296 |
|
-0.9384 |
-1.4112 |
1.0907 |
| H14 |
1.0322 |
-1.1336 |
-1.2567 |
|
-1.5147 |
0.5919 |
-1.1336 |
| H15 |
1.0322 |
-1.1336 |
1.2567 |
|
0.8749 |
1.3709 |
-1.1336 |
| H16 |
-0.5384 |
-1.1841 |
-2.0746 |
|
-1.8056 |
-1.1548 |
-1.1841 |
| H17 |
-0.5384 |
-1.1841 |
2.0746 |
|
2.1393 |
0.1311 |
-1.1841 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
C5 |
C6 |
C7 |
N8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.0936 |
1.0973 |
1.5273 |
1.5273 |
2.5073 |
2.5073 |
2.8724 |
3.8239 |
2.1698 |
2.1698 |
2.1579 |
2.1579 |
2.7893 |
2.7893 |
3.4593 |
3.4593 |
| H2 |
1.0936 |
| 1.7566 |
2.1691 |
2.1691 |
3.4616 |
3.4616 |
3.8514 |
4.8368 |
2.5298 |
2.5298 |
2.4776 |
2.4776 |
3.7941 |
3.7941 |
4.2992 |
4.2992 |
| H3 |
1.0973 |
1.7566 |
| 2.1520 |
2.1520 |
2.7977 |
2.7977 |
3.3196 |
4.1302 |
2.4612 |
2.4612 |
3.0565 |
3.0565 |
2.6279 |
2.6279 |
3.7979 |
3.7979 |
| C4 |
1.5273 |
2.1691 |
2.1520 |
| 2.5140 |
2.8959 |
1.5234 |
2.4335 |
3.3203 |
1.0939 |
3.4677 |
1.0948 |
2.8078 |
3.3086 |
2.1514 |
3.8858 |
2.1607 |
| C5 |
1.5273 |
2.1691 |
2.1520 |
2.5140 |
|
1.5234 |
2.8959 |
2.4335 |
3.3203 |
3.4677 |
1.0939 |
2.8078 |
1.0948 |
2.1514 |
3.3086 |
2.1607 |
3.8858 |
| C6 |
2.5073 |
3.4616 |
2.7977 |
2.8959 |
1.5234 |
| 2.4127 |
1.4548 |
2.0370 |
3.8790 |
2.1574 |
3.3154 |
2.1391 |
1.1069 |
2.6998 |
1.0930 |
3.3474 |
| C7 |
2.5073 |
3.4616 |
2.7977 |
1.5234 |
2.8959 |
2.4127 |
|
1.4548 |
2.0370 |
2.1574 |
3.8790 |
2.1391 |
3.3154 |
2.6998 |
1.1069 |
3.3474 |
1.0930 |
| N8 |
2.8724 |
3.8514 |
3.3196 |
2.4335 |
2.4335 |
1.4548 |
1.4548 |
|
1.0113 |
3.3820 |
3.3820 |
2.6931 |
2.6931 |
2.1365 |
2.1365 |
2.0807 |
2.0807 |
| H9 |
3.8239 |
4.8368 |
4.1302 |
3.3203 |
3.3203 |
2.0370 |
2.0370 |
1.0113 |
| 4.1613 |
4.1613 |
3.5896 |
3.5896 |
2.4584 |
2.4584 |
2.3360 |
2.3360 |
| H10 |
2.1698 |
2.5298 |
2.4612 |
1.0939 |
3.4677 |
3.8790 |
2.1574 |
3.3820 |
4.1613 |
| 4.3072 |
1.7648 |
3.8168 |
4.1044 |
2.4536 |
4.9139 |
2.5050 |
| H11 |
2.1698 |
2.5298 |
2.4612 |
3.4677 |
1.0939 |
2.1574 |
3.8790 |
3.3820 |
4.1613 |
4.3072 |
| 3.8168 |
1.7648 |
2.4536 |
4.1044 |
2.5050 |
4.9139 |
| H12 |
2.1579 |
2.4776 |
3.0565 |
1.0948 |
2.8078 |
3.3154 |
2.1391 |
2.6931 |
3.5896 |
1.7648 |
3.8168 |
| 2.6592 |
3.9969 |
3.0483 |
4.1262 |
2.4479 |
| H13 |
2.1579 |
2.4776 |
3.0565 |
2.8078 |
1.0948 |
2.1391 |
3.3154 |
2.6931 |
3.5896 |
3.8168 |
1.7648 |
2.6592 |
| 3.0483 |
3.9969 |
2.4479 |
4.1262 |
| H14 |
2.7893 |
3.7941 |
2.6279 |
3.3086 |
2.1514 |
1.1069 |
2.6998 |
2.1365 |
2.4584 |
4.1044 |
2.4536 |
3.9969 |
3.0483 |
| 2.5134 |
1.7715 |
3.6833 |
| H15 |
2.7893 |
3.7941 |
2.6279 |
2.1514 |
3.3086 |
2.6998 |
1.1069 |
2.1365 |
2.4584 |
2.4536 |
4.1044 |
3.0483 |
3.9969 |
2.5134 |
| 3.6833 |
1.7715 |
| H16 |
3.4593 |
4.2992 |
3.7979 |
3.8858 |
2.1607 |
1.0930 |
3.3474 |
2.0807 |
2.3360 |
4.9139 |
2.5050 |
4.1262 |
2.4479 |
1.7715 |
3.6833 |
| 4.1492 |
| H17 |
3.4593 |
4.2992 |
3.7979 |
2.1607 |
3.8858 |
3.3474 |
1.0930 |
2.0807 |
2.3360 |
2.5050 |
4.9139 |
2.4479 |
4.1262 |
3.6833 |
1.7715 |
4.1492 |
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Maximum atom distance is 4.9139Å
between atoms H10 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C7 |
110.547 |
|
C1 |
C5 |
C6 |
110.547 |
|
C4 |
C1 |
C5 |
110.774 |
|
C4 |
C7 |
N8 |
109.572 |
|
C5 |
C6 |
N8 |
109.572 |
|
C6 |
N8 |
C7 |
112.033 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
110.658 |
|
C1 |
C4 |
H12 |
109.659 |
|
C1 |
C5 |
H11 |
110.658 |
|
C1 |
C5 |
H13 |
109.659 |
|
H2 |
C1 |
H3 |
106.600 |
|
H2 |
C1 |
C4 |
110.616 |
|
H2 |
C1 |
C5 |
110.616 |
|
H3 |
C1 |
C4 |
109.060 |
|
H3 |
C1 |
C5 |
109.060 |
|
C4 |
C7 |
H15 |
108.723 |
|
C4 |
C7 |
H17 |
110.265 |
|
C5 |
C6 |
H14 |
108.723 |
|
C5 |
C6 |
H16 |
110.265 |
|
C6 |
C5 |
H11 |
109.949 |
|
C6 |
C5 |
H13 |
108.468 |
|
C6 |
N8 |
H9 |
110.080 |
|
C7 |
C4 |
H10 |
109.949 |
|
C7 |
C4 |
H12 |
108.468 |
|
C7 |
N8 |
H9 |
110.080 |
|
N8 |
C6 |
H14 |
112.314 |
|
N8 |
C6 |
H16 |
108.673 |
|
N8 |
C7 |
H15 |
112.314 |
|
N8 |
C7 |
H17 |
108.673 |
|
H10 |
C4 |
H12 |
107.483 |
|
H11 |
C5 |
H13 |
107.483 |
|
H14 |
C6 |
H16 |
107.268 |
|
H15 |
C7 |
H17 |
107.268 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.