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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
B97D3/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6379 |
1.3292 |
0.0000 |
|
-0.1904 |
0.6088 |
1.3292 |
| H2 |
0.5769 |
2.4238 |
0.0000 |
|
-0.1722 |
0.5506 |
2.4238 |
| H3 |
1.7072 |
1.0723 |
0.0000 |
|
-0.5096 |
1.6293 |
1.0723 |
| C4 |
-0.0156 |
0.7516 |
1.2627 |
|
1.2098 |
0.3620 |
0.7516 |
| C5 |
-0.0156 |
0.7516 |
-1.2627 |
|
-1.2004 |
-0.3919 |
0.7516 |
| C6 |
-0.0156 |
-0.7784 |
-1.2151 |
|
-1.1550 |
-0.3777 |
-0.7784 |
| C7 |
-0.0156 |
-0.7784 |
1.2151 |
|
1.1643 |
0.3478 |
-0.7784 |
| N8 |
-0.6959 |
-1.2346 |
0.0000 |
|
0.2077 |
-0.6641 |
-1.2346 |
| H9 |
-0.7688 |
-2.2472 |
0.0000 |
|
0.2295 |
-0.7338 |
-2.2472 |
| H10 |
0.5109 |
1.0943 |
2.1615 |
|
1.9104 |
1.1329 |
1.0943 |
| H11 |
0.5109 |
1.0943 |
-2.1615 |
|
-2.2154 |
-0.1577 |
1.0943 |
| H12 |
-1.0534 |
1.1010 |
1.3338 |
|
1.5875 |
-0.6072 |
1.1010 |
| H13 |
-1.0534 |
1.1010 |
-1.3338 |
|
-0.9585 |
-1.4035 |
1.1010 |
| H14 |
1.0348 |
-1.1338 |
-1.2622 |
|
-1.5136 |
0.6108 |
-1.1338 |
| H15 |
1.0348 |
-1.1338 |
1.2622 |
|
0.8957 |
1.3644 |
-1.1338 |
| H16 |
-0.5403 |
-1.1913 |
-2.0838 |
|
-1.8275 |
-1.1378 |
-1.1913 |
| H17 |
-0.5403 |
-1.1913 |
2.0838 |
|
2.1501 |
0.1064 |
-1.1913 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
C5 |
C6 |
C7 |
N8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.0964 |
1.0997 |
1.5346 |
1.5346 |
2.5190 |
2.5190 |
2.8899 |
3.8431 |
2.1779 |
2.1779 |
2.1660 |
2.1660 |
2.7959 |
2.7959 |
3.4761 |
3.4761 |
| H2 |
1.0964 |
| 1.7619 |
2.1776 |
2.1776 |
3.4759 |
3.4759 |
3.8735 |
4.8610 |
2.5385 |
2.5385 |
2.4873 |
2.4873 |
3.8026 |
3.8026 |
4.3197 |
4.3197 |
| H3 |
1.0997 |
1.7619 |
| 2.1599 |
2.1599 |
2.8053 |
2.8053 |
3.3311 |
4.1412 |
2.4705 |
2.4705 |
3.0660 |
3.0660 |
2.6291 |
2.6291 |
3.8102 |
3.8102 |
| C4 |
1.5346 |
2.1776 |
2.1599 |
| 2.5254 |
2.9120 |
1.5307 |
2.4499 |
3.3398 |
1.0966 |
3.4813 |
1.0973 |
2.8180 |
3.3216 |
2.1583 |
3.9050 |
2.1735 |
| C5 |
1.5346 |
2.1776 |
2.1599 |
2.5254 |
|
1.5307 |
2.9120 |
2.4499 |
3.3398 |
3.4813 |
1.0966 |
2.8180 |
1.0973 |
2.1583 |
3.3216 |
2.1735 |
3.9050 |
| C6 |
2.5190 |
3.4759 |
2.8053 |
2.9120 |
1.5307 |
| 2.4301 |
1.4653 |
2.0497 |
3.8968 |
2.1633 |
3.3326 |
2.1502 |
1.1099 |
2.7142 |
1.0957 |
3.3658 |
| C7 |
2.5190 |
3.4759 |
2.8053 |
1.5307 |
2.9120 |
2.4301 |
|
1.4653 |
2.0497 |
2.1633 |
3.8968 |
2.1502 |
3.3326 |
2.7142 |
1.1099 |
3.3658 |
1.0957 |
| N8 |
2.8899 |
3.8735 |
3.3311 |
2.4499 |
2.4499 |
1.4653 |
1.4653 |
|
1.0152 |
3.3988 |
3.3988 |
2.7133 |
2.7133 |
2.1444 |
2.1444 |
2.0901 |
2.0901 |
| H9 |
3.8431 |
4.8610 |
4.1412 |
3.3398 |
3.3398 |
2.0497 |
2.0497 |
1.0152 |
| 4.1804 |
4.1804 |
3.6153 |
3.6153 |
2.4670 |
2.4670 |
2.3472 |
2.3472 |
| H10 |
2.1779 |
2.5385 |
2.4705 |
1.0966 |
3.4813 |
3.8968 |
2.1633 |
3.3988 |
4.1804 |
| 4.3230 |
1.7698 |
3.8294 |
4.1183 |
2.4592 |
4.9347 |
2.5170 |
| H11 |
2.1779 |
2.5385 |
2.4705 |
3.4813 |
1.0966 |
2.1633 |
3.8968 |
3.3988 |
4.1804 |
4.3230 |
| 3.8294 |
1.7698 |
2.4592 |
4.1183 |
2.5170 |
4.9347 |
| H12 |
2.1660 |
2.4873 |
3.0660 |
1.0973 |
2.8180 |
3.3326 |
2.1502 |
2.7133 |
3.6153 |
1.7698 |
3.8294 |
| 2.6677 |
4.0118 |
3.0595 |
4.1471 |
2.4659 |
| H13 |
2.1660 |
2.4873 |
3.0660 |
2.8180 |
1.0973 |
2.1502 |
3.3326 |
2.7133 |
3.6153 |
3.8294 |
1.7698 |
2.6677 |
| 3.0595 |
4.0118 |
2.4659 |
4.1471 |
| H14 |
2.7959 |
3.8026 |
2.6291 |
3.3216 |
2.1583 |
1.1099 |
2.7142 |
2.1444 |
2.4670 |
4.1183 |
2.4592 |
4.0118 |
3.0595 |
| 2.5244 |
1.7775 |
3.6987 |
| H15 |
2.7959 |
3.8026 |
2.6291 |
2.1583 |
3.3216 |
2.7142 |
1.1099 |
2.1444 |
2.4670 |
2.4592 |
4.1183 |
3.0595 |
4.0118 |
2.5244 |
| 3.6987 |
1.7775 |
| H16 |
3.4761 |
4.3197 |
3.8102 |
3.9050 |
2.1735 |
1.0957 |
3.3658 |
2.0901 |
2.3472 |
4.9347 |
2.5170 |
4.1471 |
2.4659 |
1.7775 |
3.6987 |
| 4.1676 |
| H17 |
3.4761 |
4.3197 |
3.8102 |
2.1735 |
3.9050 |
3.3658 |
1.0957 |
2.0901 |
2.3472 |
2.5170 |
4.9347 |
2.4659 |
4.1471 |
3.6987 |
1.7775 |
4.1676 |
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Maximum atom distance is 4.9347Å
between atoms H10 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C7 |
110.623 |
|
C1 |
C5 |
C6 |
110.623 |
|
C4 |
C1 |
C5 |
110.783 |
|
C4 |
C7 |
N8 |
109.832 |
|
C5 |
C6 |
N8 |
109.832 |
|
C6 |
N8 |
C7 |
112.537 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
110.535 |
|
C1 |
C4 |
H12 |
109.628 |
|
C1 |
C5 |
H11 |
110.535 |
|
C1 |
C5 |
H13 |
109.628 |
|
H2 |
C1 |
H3 |
106.745 |
|
H2 |
C1 |
C4 |
110.497 |
|
H2 |
C1 |
C5 |
110.497 |
|
H3 |
C1 |
C4 |
109.107 |
|
H3 |
C1 |
C5 |
109.107 |
|
C4 |
C7 |
H15 |
108.583 |
|
C4 |
C7 |
H17 |
110.344 |
|
C5 |
C6 |
H14 |
108.583 |
|
C5 |
C6 |
H16 |
110.344 |
|
C6 |
C5 |
H11 |
109.792 |
|
C6 |
C5 |
H13 |
108.625 |
|
C6 |
N8 |
H9 |
110.553 |
|
C7 |
C4 |
H10 |
109.792 |
|
C7 |
C4 |
H12 |
108.625 |
|
C7 |
N8 |
H9 |
110.553 |
|
N8 |
C6 |
H14 |
112.146 |
|
N8 |
C6 |
H16 |
108.601 |
|
N8 |
C7 |
H15 |
112.146 |
|
N8 |
C7 |
H17 |
108.601 |
|
H10 |
C4 |
H12 |
107.563 |
|
H11 |
C5 |
H13 |
107.563 |
|
H14 |
C6 |
H16 |
107.307 |
|
H15 |
C7 |
H17 |
107.307 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.