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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 axial
1910171554
InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 INChIKey=NQRYJNQNLNOLGT-UHFFFAOYSA-N
CID/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6407 |
1.3187 |
0.0000 |
|
-0.1959 |
0.6100 |
1.3187 |
| H2 |
0.5751 |
2.4057 |
0.0000 |
|
-0.1759 |
0.5475 |
2.4057 |
| H3 |
1.7044 |
1.0715 |
0.0000 |
|
-0.5212 |
1.6227 |
1.0715 |
| C4 |
-0.0083 |
0.7407 |
1.2555 |
|
1.1979 |
0.3760 |
0.7407 |
| C5 |
-0.0083 |
0.7407 |
-1.2555 |
|
-1.1928 |
-0.3918 |
0.7407 |
| C6 |
-0.0083 |
-0.7864 |
-1.2065 |
|
-1.1462 |
-0.3769 |
-0.7864 |
| C7 |
-0.0083 |
-0.7864 |
1.2065 |
|
1.1513 |
0.3610 |
-0.7864 |
| N8 |
-0.6076 |
-1.3382 |
0.0000 |
|
0.1858 |
-0.5785 |
-1.3382 |
| H9 |
-1.5941 |
-1.1410 |
0.0000 |
|
0.4875 |
-1.5177 |
-1.1410 |
| H10 |
0.5080 |
1.0876 |
2.1506 |
|
1.8922 |
1.1413 |
1.0876 |
| H11 |
0.5080 |
1.0876 |
-2.1506 |
|
-2.2029 |
-0.1740 |
1.0876 |
| H12 |
-1.0384 |
1.0966 |
1.3295 |
|
1.5833 |
-0.5821 |
1.0966 |
| H13 |
-1.0384 |
1.0966 |
-1.3295 |
|
-0.9483 |
-1.3952 |
1.0966 |
| H14 |
1.0193 |
-1.1496 |
-1.2579 |
|
-1.5094 |
0.5858 |
-1.1496 |
| H15 |
1.0193 |
-1.1496 |
1.2579 |
|
0.8860 |
1.3552 |
-1.1496 |
| H16 |
-0.5274 |
-1.2010 |
-2.0684 |
|
-1.8080 |
-1.1346 |
-1.2010 |
| H17 |
-0.5274 |
-1.2010 |
2.0684 |
|
2.1306 |
0.1304 |
-1.2010 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
C5 |
C6 |
C7 |
N8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.0890 |
1.0920 |
1.5269 |
1.5269 |
2.5116 |
2.5116 |
2.9355 |
3.3233 |
2.1671 |
2.1671 |
2.1532 |
2.1532 |
2.7961 |
2.7961 |
3.4629 |
3.4629 |
| H2 |
1.0890 |
| 1.7479 |
2.1653 |
2.1653 |
3.4620 |
3.4620 |
3.9262 |
4.1575 |
2.5233 |
2.5233 |
2.4667 |
2.4667 |
3.7973 |
3.7973 |
4.3014 |
4.3014 |
| H3 |
1.0920 |
1.7479 |
| 2.1492 |
2.1492 |
2.8002 |
2.8002 |
3.3394 |
3.9718 |
2.4610 |
2.4610 |
3.0481 |
3.0481 |
2.6429 |
2.6429 |
3.7978 |
3.7978 |
| C4 |
1.5269 |
2.1653 |
2.1492 |
| 2.5109 |
2.8972 |
1.5279 |
2.5014 |
2.7626 |
1.0900 |
3.4624 |
1.0923 |
2.8053 |
3.3086 |
2.1516 |
3.8843 |
2.1681 |
| C5 |
1.5269 |
2.1653 |
2.1492 |
2.5109 |
|
1.5279 |
2.8972 |
2.5014 |
2.7626 |
3.4624 |
1.0900 |
2.8053 |
1.0923 |
2.1516 |
3.3086 |
2.1681 |
3.8843 |
| C6 |
2.5116 |
3.4620 |
2.8002 |
2.8972 |
1.5279 |
| 2.4130 |
1.4557 |
2.0239 |
3.8793 |
2.1610 |
3.3223 |
2.1498 |
1.0911 |
2.6947 |
1.0882 |
3.3416 |
| C7 |
2.5116 |
3.4620 |
2.8002 |
1.5279 |
2.8972 |
2.4130 |
|
1.4557 |
2.0239 |
2.1610 |
3.8793 |
2.1498 |
3.3223 |
2.6947 |
1.0911 |
3.3416 |
1.0882 |
| N8 |
2.9355 |
3.9262 |
3.3394 |
2.5014 |
2.5014 |
1.4557 |
1.4557 |
|
1.0060 |
3.4284 |
3.4284 |
2.8073 |
2.8073 |
2.0651 |
2.0651 |
2.0745 |
2.0745 |
| H9 |
3.3233 |
4.1575 |
3.9718 |
2.7626 |
2.7626 |
2.0239 |
2.0239 |
1.0060 |
| 3.7431 |
3.7431 |
2.6614 |
2.6614 |
2.9004 |
2.9004 |
2.3280 |
2.3280 |
| H10 |
2.1671 |
2.5233 |
2.4610 |
1.0900 |
3.4624 |
3.8793 |
2.1610 |
3.4284 |
3.7431 |
| 4.3012 |
1.7509 |
3.8082 |
4.1091 |
2.4624 |
4.9101 |
2.5132 |
| H11 |
2.1671 |
2.5233 |
2.4610 |
3.4624 |
1.0900 |
2.1610 |
3.8793 |
3.4284 |
3.7431 |
4.3012 |
| 3.8082 |
1.7509 |
2.4624 |
4.1091 |
2.5132 |
4.9101 |
| H12 |
2.1532 |
2.4667 |
3.0481 |
1.0923 |
2.8053 |
3.3223 |
2.1498 |
2.8073 |
2.6614 |
1.7509 |
3.8082 |
| 2.6590 |
3.9967 |
3.0470 |
4.1334 |
2.4669 |
| H13 |
2.1532 |
2.4667 |
3.0481 |
2.8053 |
1.0923 |
2.1498 |
3.3223 |
2.8073 |
2.6614 |
3.8082 |
1.7509 |
2.6590 |
| 3.0470 |
3.9967 |
2.4669 |
4.1334 |
| H14 |
2.7961 |
3.7973 |
2.6429 |
3.3086 |
2.1516 |
1.0911 |
2.6947 |
2.0651 |
2.9004 |
4.1091 |
2.4624 |
3.9967 |
3.0470 |
| 2.5159 |
1.7469 |
3.6687 |
| H15 |
2.7961 |
3.7973 |
2.6429 |
2.1516 |
3.3086 |
2.6947 |
1.0911 |
2.0651 |
2.9004 |
2.4624 |
4.1091 |
3.0470 |
3.9967 |
2.5159 |
| 3.6687 |
1.7469 |
| H16 |
3.4629 |
4.3014 |
3.7978 |
3.8843 |
2.1681 |
1.0882 |
3.3416 |
2.0745 |
2.3280 |
4.9101 |
2.5132 |
4.1334 |
2.4669 |
1.7469 |
3.6687 |
| 4.1368 |
| H17 |
3.4629 |
4.3014 |
3.7978 |
2.1681 |
3.8843 |
3.3416 |
1.0882 |
2.0745 |
2.3280 |
2.5132 |
4.9101 |
2.4669 |
4.1334 |
3.6687 |
1.7469 |
4.1368 |
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Maximum atom distance is 4.9101Å
between atoms H10 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C7 |
110.607 |
|
C1 |
C5 |
C6 |
110.607 |
|
C4 |
C1 |
C5 |
110.616 |
|
C4 |
C7 |
N8 |
113.916 |
|
C5 |
C6 |
N8 |
113.916 |
|
C6 |
N8 |
C7 |
111.949 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
110.697 |
|
C1 |
C4 |
H12 |
109.468 |
|
C1 |
C5 |
H11 |
110.697 |
|
C1 |
C5 |
H13 |
109.468 |
|
H2 |
C1 |
H3 |
106.537 |
|
H2 |
C1 |
C4 |
110.621 |
|
H2 |
C1 |
C5 |
110.621 |
|
H3 |
C1 |
C4 |
109.170 |
|
H3 |
C1 |
C5 |
109.170 |
|
C4 |
C7 |
H15 |
109.339 |
|
C4 |
C7 |
H17 |
110.818 |
|
C5 |
C6 |
H14 |
109.339 |
|
C5 |
C6 |
H16 |
110.818 |
|
C6 |
C5 |
H11 |
110.143 |
|
C6 |
C5 |
H13 |
109.133 |
|
C6 |
N8 |
H9 |
109.231 |
|
C7 |
C4 |
H10 |
110.143 |
|
C7 |
C4 |
H12 |
109.133 |
|
C7 |
N8 |
H9 |
109.231 |
|
N8 |
C6 |
H14 |
107.494 |
|
N8 |
C6 |
H16 |
108.402 |
|
N8 |
C7 |
H15 |
107.494 |
|
N8 |
C7 |
H17 |
108.402 |
|
H10 |
C4 |
H12 |
106.700 |
|
H11 |
C5 |
H13 |
106.700 |
|
H14 |
C6 |
H16 |
106.564 |
|
H15 |
C7 |
H17 |
106.564 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.