|
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 axial
1910171554
InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 INChIKey=NQRYJNQNLNOLGT-UHFFFAOYSA-N
MP2=FULL/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6710 |
1.3491 |
0.0000 |
|
-0.2040 |
0.6393 |
1.3491 |
| H2 |
0.5959 |
2.4530 |
0.0000 |
|
-0.1812 |
0.5677 |
2.4530 |
| H3 |
1.7462 |
1.0874 |
0.0000 |
|
-0.5309 |
1.6635 |
1.0874 |
| C4 |
-0.0034 |
0.7621 |
1.2805 |
|
1.2209 |
0.3861 |
0.7621 |
| C5 |
-0.0034 |
0.7621 |
-1.2805 |
|
-1.2188 |
-0.3926 |
0.7621 |
| C6 |
-0.0034 |
-0.8061 |
-1.2340 |
|
-1.1745 |
-0.3785 |
-0.8061 |
| C7 |
-0.0034 |
-0.8061 |
1.2340 |
|
1.1766 |
0.3719 |
-0.8061 |
| N8 |
-0.6617 |
-1.4022 |
0.0000 |
|
0.2012 |
-0.6304 |
-1.4022 |
| H9 |
-1.6387 |
-0.9861 |
0.0000 |
|
0.4983 |
-1.5611 |
-0.9861 |
| H10 |
0.5293 |
1.1045 |
2.1875 |
|
1.9230 |
1.1693 |
1.1045 |
| H11 |
0.5293 |
1.1045 |
-2.1875 |
|
-2.2448 |
-0.1609 |
1.1045 |
| H12 |
-1.0469 |
1.1252 |
1.3481 |
|
1.6026 |
-0.5875 |
1.1252 |
| H13 |
-1.0469 |
1.1252 |
-1.3481 |
|
-0.9659 |
-1.4073 |
1.1252 |
| H14 |
1.0419 |
-1.1745 |
-1.2641 |
|
-1.5211 |
0.6082 |
-1.1745 |
| H15 |
1.0419 |
-1.1745 |
1.2641 |
|
0.8875 |
1.3770 |
-1.1745 |
| H16 |
-0.5319 |
-1.2077 |
-2.1222 |
|
-1.8600 |
-1.1520 |
-1.2077 |
| H17 |
-0.5319 |
-1.2077 |
2.1222 |
|
2.1835 |
0.1385 |
-1.2077 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
C5 |
C6 |
C7 |
N8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.1064 |
1.1066 |
1.5618 |
1.5618 |
2.5734 |
2.5734 |
3.0570 |
3.2845 |
2.2057 |
2.2057 |
2.1952 |
2.1952 |
2.8467 |
2.8467 |
3.5339 |
3.5339 |
| H2 |
1.1064 |
| 1.7855 |
2.2041 |
2.2041 |
3.5360 |
3.5360 |
4.0551 |
4.1013 |
2.5706 |
2.5706 |
2.5058 |
2.5058 |
3.8672 |
3.8672 |
4.3791 |
4.3791 |
| H3 |
1.1066 |
1.7855 |
| 2.1924 |
2.1924 |
2.8582 |
2.8582 |
3.4635 |
3.9695 |
2.5032 |
2.5032 |
3.1017 |
3.1017 |
2.6851 |
2.6851 |
3.8679 |
3.8679 |
| C4 |
1.5618 |
2.2041 |
2.1924 |
| 2.5610 |
2.9634 |
1.5689 |
2.5994 |
2.7147 |
1.1062 |
3.5253 |
1.1070 |
2.8514 |
3.3642 |
2.2007 |
3.9671 |
2.2063 |
| C5 |
1.5618 |
2.2041 |
2.1924 |
2.5610 |
|
1.5689 |
2.9634 |
2.5994 |
2.7147 |
3.5253 |
1.1062 |
2.8514 |
1.1070 |
2.2007 |
3.3642 |
2.2063 |
3.9671 |
| C6 |
2.5734 |
3.5360 |
2.8582 |
2.9634 |
1.5689 |
| 2.4679 |
1.5203 |
2.0565 |
3.9548 |
2.2008 |
3.3891 |
2.1982 |
1.1088 |
2.7329 |
1.1089 |
3.4212 |
| C7 |
2.5734 |
3.5360 |
2.8582 |
1.5689 |
2.9634 |
2.4679 |
|
1.5203 |
2.0565 |
2.2008 |
3.9548 |
2.1982 |
3.3891 |
2.7329 |
1.1088 |
3.4212 |
1.1089 |
| N8 |
3.0570 |
4.0551 |
3.4635 |
2.5994 |
2.5994 |
1.5203 |
1.5203 |
|
1.0619 |
3.5337 |
3.5337 |
2.8902 |
2.8902 |
2.1336 |
2.1336 |
2.1350 |
2.1350 |
| H9 |
3.2845 |
4.1013 |
3.9695 |
2.7147 |
2.7147 |
2.0565 |
2.0565 |
1.0619 |
| 3.7223 |
3.7223 |
2.5739 |
2.5739 |
2.9697 |
2.9697 |
2.4037 |
2.4037 |
| H10 |
2.2057 |
2.5706 |
2.5032 |
1.1062 |
3.5253 |
3.9548 |
2.2008 |
3.5337 |
3.7223 |
| 4.3749 |
1.7859 |
3.8711 |
4.1677 |
2.5118 |
5.0046 |
2.5450 |
| H11 |
2.2057 |
2.5706 |
2.5032 |
3.5253 |
1.1062 |
2.2008 |
3.9548 |
3.5337 |
3.7223 |
4.3749 |
| 3.8711 |
1.7859 |
2.5118 |
4.1677 |
2.5450 |
5.0046 |
| H12 |
2.1952 |
2.5058 |
3.1017 |
1.1070 |
2.8514 |
3.3891 |
2.1982 |
2.8902 |
2.5739 |
1.7859 |
3.8711 |
| 2.6962 |
4.0590 |
3.1079 |
4.2132 |
2.5114 |
| H13 |
2.1952 |
2.5058 |
3.1017 |
2.8514 |
1.1070 |
2.1982 |
3.3891 |
2.8902 |
2.5739 |
3.8711 |
1.7859 |
2.6962 |
| 3.1079 |
4.0590 |
2.5114 |
4.2132 |
| H14 |
2.8467 |
3.8672 |
2.6851 |
3.3642 |
2.2007 |
1.1088 |
2.7329 |
2.1336 |
2.9697 |
4.1677 |
2.5118 |
4.0590 |
3.1079 |
| 2.5282 |
1.7929 |
3.7343 |
| H15 |
2.8467 |
3.8672 |
2.6851 |
2.2007 |
3.3642 |
2.7329 |
1.1088 |
2.1336 |
2.9697 |
2.5118 |
4.1677 |
3.1079 |
4.0590 |
2.5282 |
| 3.7343 |
1.7929 |
| H16 |
3.5339 |
4.3791 |
3.8679 |
3.9671 |
2.2063 |
1.1089 |
3.4212 |
2.1350 |
2.4037 |
5.0046 |
2.5450 |
4.2132 |
2.5114 |
1.7929 |
3.7343 |
| 4.2444 |
| H17 |
3.5339 |
4.3791 |
3.8679 |
2.2063 |
3.9671 |
3.4212 |
1.1089 |
2.1350 |
2.4037 |
2.5450 |
5.0046 |
2.5114 |
4.2132 |
3.7343 |
1.7929 |
4.2444 |
|
Maximum atom distance is 5.0046Å
between atoms H10 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C7 |
110.572 |
|
C1 |
C5 |
C6 |
110.572 |
|
C4 |
C1 |
C5 |
110.149 |
|
C4 |
C7 |
N8 |
114.580 |
|
C5 |
C6 |
N8 |
114.580 |
|
C6 |
N8 |
C7 |
108.519 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
110.359 |
|
C1 |
C4 |
H12 |
109.502 |
|
C1 |
C5 |
H11 |
110.359 |
|
C1 |
C5 |
H13 |
109.502 |
|
H2 |
C1 |
H3 |
107.573 |
|
H2 |
C1 |
C4 |
110.224 |
|
H2 |
C1 |
C5 |
110.224 |
|
H3 |
C1 |
C4 |
109.311 |
|
H3 |
C1 |
C5 |
109.311 |
|
C4 |
C7 |
H15 |
109.346 |
|
C4 |
C7 |
H17 |
109.772 |
|
C5 |
C6 |
H14 |
109.346 |
|
C5 |
C6 |
H16 |
109.772 |
|
C6 |
C5 |
H11 |
109.498 |
|
C6 |
C5 |
H13 |
109.253 |
|
C6 |
N8 |
H9 |
104.167 |
|
C7 |
C4 |
H10 |
109.498 |
|
C7 |
C4 |
H12 |
109.253 |
|
C7 |
N8 |
H9 |
104.167 |
|
N8 |
C6 |
H14 |
107.460 |
|
N8 |
C6 |
H16 |
107.567 |
|
N8 |
C7 |
H15 |
107.460 |
|
N8 |
C7 |
H17 |
107.567 |
|
H10 |
C4 |
H12 |
107.598 |
|
H11 |
C5 |
H13 |
107.598 |
|
H14 |
C6 |
H16 |
107.891 |
|
H15 |
C7 |
H17 |
107.891 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.