|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6315 |
1.3252 |
0.0000 |
|
1.4527 |
0.0000 |
0.2114 |
| H2 |
0.5574 |
2.4135 |
0.0000 |
|
2.4704 |
0.0000 |
-0.1812 |
| H3 |
1.6979 |
1.0791 |
0.0000 |
|
1.5329 |
0.0000 |
1.3029 |
| C4 |
-0.0156 |
0.7474 |
1.2572 |
|
0.7093 |
1.2572 |
-0.2359 |
| C5 |
-0.0156 |
0.7474 |
-1.2572 |
|
0.7093 |
-1.2572 |
-0.2359 |
| C6 |
-0.0156 |
-0.7753 |
-1.2092 |
|
-0.7453 |
-1.2092 |
0.2144 |
| C7 |
-0.0156 |
-0.7753 |
1.2092 |
|
-0.7453 |
1.2092 |
0.2144 |
| N8 |
-0.6849 |
-1.2310 |
0.0000 |
|
-1.3785 |
0.0000 |
-0.2903 |
| H9 |
-0.7692 |
-2.2363 |
0.0000 |
|
-2.3638 |
0.0000 |
-0.0735 |
| H10 |
0.5116 |
1.0892 |
2.1493 |
|
1.1917 |
2.1493 |
0.1666 |
| H11 |
0.5116 |
1.0892 |
-2.1493 |
|
1.1917 |
-2.1493 |
0.1666 |
| H12 |
-1.0488 |
1.0937 |
1.3303 |
|
0.7347 |
1.3303 |
-1.3254 |
| H13 |
-1.0488 |
1.0937 |
-1.3303 |
|
0.7347 |
-1.3303 |
-1.3254 |
| H14 |
1.0272 |
-1.1308 |
-1.2629 |
|
-0.7765 |
-1.2629 |
1.3156 |
| H15 |
1.0272 |
-1.1308 |
1.2629 |
|
-0.7765 |
1.2629 |
1.3156 |
| H16 |
-0.5431 |
-1.1797 |
-2.0736 |
|
-1.2875 |
-2.0736 |
-0.1700 |
| H17 |
-0.5431 |
-1.1797 |
2.0736 |
|
-1.2875 |
2.0736 |
-0.1700 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
C5 |
C6 |
C7 |
N8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.0908 |
1.0945 |
1.5275 |
1.5275 |
2.5086 |
2.5086 |
2.8753 |
3.8271 |
2.1655 |
2.1655 |
2.1557 |
2.1557 |
2.7899 |
2.7899 |
3.4575 |
3.4575 |
| H2 |
1.0908 |
| 1.7554 |
2.1645 |
2.1645 |
3.4582 |
3.4582 |
3.8505 |
4.8354 |
2.5250 |
2.5250 |
2.4682 |
2.4682 |
3.7918 |
3.7918 |
4.2921 |
4.2921 |
| H3 |
1.0945 |
1.7554 |
| 2.1510 |
2.1510 |
2.7995 |
2.7995 |
3.3188 |
4.1327 |
2.4550 |
2.4550 |
3.0520 |
3.0520 |
2.6322 |
2.6322 |
3.7979 |
3.7979 |
| C4 |
1.5275 |
2.1645 |
2.1510 |
| 2.5145 |
2.8985 |
1.5234 |
2.4377 |
3.3243 |
1.0911 |
3.4640 |
1.0922 |
2.8077 |
3.3115 |
2.1482 |
3.8841 |
2.1583 |
| C5 |
1.5275 |
2.1645 |
2.1510 |
2.5145 |
|
1.5234 |
2.8985 |
2.4377 |
3.3243 |
3.4640 |
1.0911 |
2.8077 |
1.0922 |
2.1482 |
3.3115 |
2.1583 |
3.8841 |
| C6 |
2.5086 |
3.4582 |
2.7995 |
2.8985 |
1.5234 |
| 2.4183 |
1.4552 |
2.0407 |
3.8773 |
2.1536 |
3.3181 |
2.1391 |
1.1030 |
2.7065 |
1.0904 |
3.3493 |
| C7 |
2.5086 |
3.4582 |
2.7995 |
1.5234 |
2.8985 |
2.4183 |
|
1.4552 |
2.0407 |
2.1536 |
3.8773 |
2.1391 |
3.3181 |
2.7065 |
1.1030 |
3.3493 |
1.0904 |
| N8 |
2.8753 |
3.8505 |
3.3188 |
2.4377 |
2.4377 |
1.4552 |
1.4552 |
|
1.0089 |
3.3815 |
3.3815 |
2.7031 |
2.7031 |
2.1299 |
2.1299 |
2.0790 |
2.0790 |
| H9 |
3.8271 |
4.8354 |
4.1327 |
3.3243 |
3.3243 |
2.0407 |
2.0407 |
1.0089 |
| 4.1616 |
4.1616 |
3.5968 |
3.5968 |
2.4585 |
2.4585 |
2.3382 |
2.3382 |
| H10 |
2.1655 |
2.5250 |
2.4550 |
1.0911 |
3.4640 |
3.8773 |
2.1536 |
3.3815 |
4.1616 |
| 4.2986 |
1.7623 |
3.8135 |
4.1033 |
2.4454 |
4.9084 |
2.5032 |
| H11 |
2.1655 |
2.5250 |
2.4550 |
3.4640 |
1.0911 |
2.1536 |
3.8773 |
3.3815 |
4.1616 |
4.2986 |
| 3.8135 |
1.7623 |
2.4454 |
4.1033 |
2.5032 |
4.9084 |
| H12 |
2.1557 |
2.4682 |
3.0520 |
1.0922 |
2.8077 |
3.3181 |
2.1391 |
2.7031 |
3.5968 |
1.7623 |
3.8135 |
| 2.6606 |
3.9979 |
3.0435 |
4.1244 |
2.4447 |
| H13 |
2.1557 |
2.4682 |
3.0520 |
2.8077 |
1.0922 |
2.1391 |
3.3181 |
2.7031 |
3.5968 |
3.8135 |
1.7623 |
2.6606 |
| 3.0435 |
3.9979 |
2.4447 |
4.1244 |
| H14 |
2.7899 |
3.7918 |
2.6322 |
3.3115 |
2.1482 |
1.1030 |
2.7065 |
2.1299 |
2.4585 |
4.1033 |
2.4454 |
3.9979 |
3.0435 |
| 2.5258 |
1.7679 |
3.6879 |
| H15 |
2.7899 |
3.7918 |
2.6322 |
2.1482 |
3.3115 |
2.7065 |
1.1030 |
2.1299 |
2.4585 |
2.4454 |
4.1033 |
3.0435 |
3.9979 |
2.5258 |
| 3.6879 |
1.7679 |
| H16 |
3.4575 |
4.2921 |
3.7979 |
3.8841 |
2.1583 |
1.0904 |
3.3493 |
2.0790 |
2.3382 |
4.9084 |
2.5032 |
4.1244 |
2.4447 |
1.7679 |
3.6879 |
| 4.1471 |
| H17 |
3.4575 |
4.2921 |
3.7979 |
2.1583 |
3.8841 |
3.3493 |
1.0904 |
2.0790 |
2.3382 |
2.5032 |
4.9084 |
2.4447 |
4.1244 |
3.6879 |
1.7679 |
4.1471 |
|
Maximum atom distance is 4.9084Å
between atoms H10 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C7 |
110.620 |
|
C1 |
C5 |
C6 |
110.620 |
|
C4 |
C1 |
C5 |
110.784 |
|
C4 |
C7 |
N8 |
109.828 |
|
C5 |
C6 |
N8 |
109.828 |
|
C6 |
N8 |
C7 |
112.384 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
110.470 |
|
C1 |
C4 |
H12 |
109.624 |
|
C1 |
C5 |
H11 |
110.470 |
|
C1 |
C5 |
H13 |
109.624 |
|
H2 |
C1 |
H3 |
106.890 |
|
H2 |
C1 |
C4 |
110.407 |
|
H2 |
C1 |
C5 |
110.407 |
|
H3 |
C1 |
C4 |
109.128 |
|
H3 |
C1 |
C5 |
109.128 |
|
C4 |
C7 |
H15 |
108.697 |
|
C4 |
C7 |
H17 |
110.221 |
|
C5 |
C6 |
H14 |
108.697 |
|
C5 |
C6 |
H16 |
110.221 |
|
C6 |
C5 |
H11 |
109.811 |
|
C6 |
C5 |
H13 |
108.607 |
|
C6 |
N8 |
H9 |
110.517 |
|
C7 |
C4 |
H10 |
109.811 |
|
C7 |
C4 |
H12 |
108.607 |
|
C7 |
N8 |
H9 |
110.517 |
|
N8 |
C6 |
H14 |
111.987 |
|
N8 |
C6 |
H16 |
108.666 |
|
N8 |
C7 |
H15 |
111.987 |
|
N8 |
C7 |
H17 |
108.666 |
|
H10 |
C4 |
H12 |
107.638 |
|
H11 |
C5 |
H13 |
107.638 |
|
H14 |
C6 |
H16 |
107.413 |
|
H15 |
C7 |
H17 |
107.413 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.