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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
wB97X-D/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6335 |
1.3255 |
0.0000 |
|
-0.1882 |
0.6049 |
1.3255 |
| H2 |
0.5610 |
2.4154 |
0.0000 |
|
-0.1666 |
0.5357 |
2.4154 |
| H3 |
1.7009 |
1.0774 |
0.0000 |
|
-0.5052 |
1.6242 |
1.0774 |
| C4 |
-0.0157 |
0.7479 |
1.2577 |
|
1.2056 |
0.3586 |
0.7479 |
| C5 |
-0.0157 |
0.7479 |
-1.2577 |
|
-1.1962 |
-0.3885 |
0.7479 |
| C6 |
-0.0157 |
-0.7759 |
-1.2094 |
|
-1.1502 |
-0.3742 |
-0.7759 |
| C7 |
-0.0157 |
-0.7759 |
1.2094 |
|
1.1595 |
0.3442 |
-0.7759 |
| N8 |
-0.6865 |
-1.2317 |
0.0000 |
|
0.2039 |
-0.6555 |
-1.2317 |
| H9 |
-0.7715 |
-2.2382 |
0.0000 |
|
0.2292 |
-0.7367 |
-2.2382 |
| H10 |
0.5114 |
1.0902 |
2.1515 |
|
1.9025 |
1.1274 |
1.0902 |
| H11 |
0.5114 |
1.0902 |
-2.1515 |
|
-2.2063 |
-0.1507 |
1.0902 |
| H12 |
-1.0502 |
1.0949 |
1.3297 |
|
1.5816 |
-0.6078 |
1.0949 |
| H13 |
-1.0502 |
1.0949 |
-1.3297 |
|
-0.9577 |
-1.3978 |
1.0949 |
| H14 |
1.0287 |
-1.1317 |
-1.2644 |
|
-1.5129 |
0.6067 |
-1.1317 |
| H15 |
1.0287 |
-1.1317 |
1.2644 |
|
0.9018 |
1.3579 |
-1.1317 |
| H16 |
-0.5449 |
-1.1787 |
-2.0754 |
|
-1.8199 |
-1.1367 |
-1.1787 |
| H17 |
-0.5449 |
-1.1787 |
2.0754 |
|
2.1436 |
0.0962 |
-1.1787 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
C5 |
C6 |
C7 |
N8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.0923 |
1.0959 |
1.5287 |
1.5287 |
2.5100 |
2.5100 |
2.8778 |
3.8307 |
2.1678 |
2.1678 |
2.1578 |
2.1578 |
2.7916 |
2.7916 |
3.4593 |
3.4593 |
| H2 |
1.0923 |
| 1.7578 |
2.1668 |
2.1668 |
3.4612 |
3.4612 |
3.8545 |
4.8407 |
2.5274 |
2.5274 |
2.4714 |
2.4714 |
3.7947 |
3.7947 |
4.2951 |
4.2951 |
| H3 |
1.0959 |
1.7578 |
| 2.1534 |
2.1534 |
2.8007 |
2.8007 |
3.3213 |
4.1359 |
2.4585 |
2.4585 |
3.0557 |
3.0557 |
2.6326 |
2.6326 |
3.8001 |
3.8001 |
| C4 |
1.5287 |
2.1668 |
2.1534 |
| 2.5153 |
2.8997 |
1.5246 |
2.4393 |
3.3271 |
1.0927 |
3.4666 |
1.0935 |
2.8080 |
3.3143 |
2.1503 |
3.8860 |
2.1588 |
| C5 |
1.5287 |
2.1668 |
2.1534 |
2.5153 |
|
1.5246 |
2.8997 |
2.4393 |
3.3271 |
3.4666 |
1.0927 |
2.8080 |
1.0935 |
2.1503 |
3.3143 |
2.1588 |
3.8860 |
| C6 |
2.5100 |
3.4612 |
2.8007 |
2.8997 |
1.5246 |
| 2.4188 |
1.4561 |
2.0426 |
3.8802 |
2.1558 |
3.3192 |
2.1411 |
1.1048 |
2.7088 |
1.0919 |
3.3515 |
| C7 |
2.5100 |
3.4612 |
2.8007 |
1.5246 |
2.8997 |
2.4188 |
|
1.4561 |
2.0426 |
2.1558 |
3.8802 |
2.1411 |
3.3192 |
2.7088 |
1.1048 |
3.3515 |
1.0919 |
| N8 |
2.8778 |
3.8545 |
3.3213 |
2.4393 |
2.4393 |
1.4561 |
1.4561 |
|
1.0101 |
3.3845 |
3.3845 |
2.7043 |
2.7043 |
2.1332 |
2.1332 |
2.0809 |
2.0809 |
| H9 |
3.8307 |
4.8407 |
4.1359 |
3.3271 |
3.3271 |
2.0426 |
2.0426 |
1.0101 |
| 4.1657 |
4.1657 |
3.5993 |
3.5993 |
2.4625 |
2.4625 |
2.3412 |
2.3412 |
| H10 |
2.1678 |
2.5274 |
2.4585 |
1.0927 |
3.4666 |
3.8802 |
2.1558 |
3.3845 |
4.1657 |
| 4.3030 |
1.7646 |
3.8154 |
4.1077 |
2.4477 |
4.9122 |
2.5039 |
| H11 |
2.1678 |
2.5274 |
2.4585 |
3.4666 |
1.0927 |
2.1558 |
3.8802 |
3.3845 |
4.1657 |
4.3030 |
| 3.8154 |
1.7646 |
2.4477 |
4.1077 |
2.5039 |
4.9122 |
| H12 |
2.1578 |
2.4714 |
3.0557 |
1.0935 |
2.8080 |
3.3192 |
2.1411 |
2.7043 |
3.5993 |
1.7646 |
3.8154 |
| 2.6594 |
4.0011 |
3.0470 |
4.1254 |
2.4455 |
| H13 |
2.1578 |
2.4714 |
3.0557 |
2.8080 |
1.0935 |
2.1411 |
3.3192 |
2.7043 |
3.5993 |
3.8154 |
1.7646 |
2.6594 |
| 3.0470 |
4.0011 |
2.4455 |
4.1254 |
| H14 |
2.7916 |
3.7947 |
2.6326 |
3.3143 |
2.1503 |
1.1048 |
2.7088 |
2.1332 |
2.4625 |
4.1077 |
2.4477 |
4.0011 |
3.0470 |
| 2.5289 |
1.7709 |
3.6923 |
| H15 |
2.7916 |
3.7947 |
2.6326 |
2.1503 |
3.3143 |
2.7088 |
1.1048 |
2.1332 |
2.4625 |
2.4477 |
4.1077 |
3.0470 |
4.0011 |
2.5289 |
| 3.6923 |
1.7709 |
| H16 |
3.4593 |
4.2951 |
3.8001 |
3.8860 |
2.1588 |
1.0919 |
3.3515 |
2.0809 |
2.3412 |
4.9122 |
2.5039 |
4.1254 |
2.4455 |
1.7709 |
3.6923 |
| 4.1508 |
| H17 |
3.4593 |
4.2951 |
3.8001 |
2.1588 |
3.8860 |
3.3515 |
1.0919 |
2.0809 |
2.3412 |
2.5039 |
4.9122 |
2.4455 |
4.1254 |
3.6923 |
1.7709 |
4.1508 |
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Maximum atom distance is 4.9122Å
between atoms H10 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C7 |
110.586 |
|
C1 |
C5 |
C6 |
110.586 |
|
C4 |
C1 |
C5 |
110.715 |
|
C4 |
C7 |
N8 |
109.824 |
|
C5 |
C6 |
N8 |
109.824 |
|
C6 |
N8 |
C7 |
112.313 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
110.473 |
|
C1 |
C4 |
H12 |
109.639 |
|
C1 |
C5 |
H11 |
110.473 |
|
C1 |
C5 |
H13 |
109.639 |
|
H2 |
C1 |
H3 |
106.895 |
|
H2 |
C1 |
C4 |
110.416 |
|
H2 |
C1 |
C5 |
110.416 |
|
H3 |
C1 |
C4 |
109.154 |
|
H3 |
C1 |
C5 |
109.154 |
|
C4 |
C7 |
H15 |
108.682 |
|
C4 |
C7 |
H17 |
110.096 |
|
C5 |
C6 |
H14 |
108.682 |
|
C5 |
C6 |
H16 |
110.096 |
|
C6 |
C5 |
H11 |
109.815 |
|
C6 |
C5 |
H13 |
108.615 |
|
C6 |
N8 |
H9 |
110.529 |
|
C7 |
C4 |
H10 |
109.815 |
|
C7 |
C4 |
H12 |
108.615 |
|
C7 |
N8 |
H9 |
110.529 |
|
N8 |
C6 |
H14 |
112.091 |
|
N8 |
C6 |
H16 |
108.665 |
|
N8 |
C7 |
H15 |
112.091 |
|
N8 |
C7 |
H17 |
108.665 |
|
H10 |
C4 |
H12 |
107.643 |
|
H11 |
C5 |
H13 |
107.643 |
|
H14 |
C6 |
H16 |
107.449 |
|
H15 |
C7 |
H17 |
107.449 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.