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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
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6360 |
1.3315 |
0.0000 |
|
-0.1911 |
0.6066 |
1.3315 |
| H2 |
0.5709 |
2.4252 |
0.0000 |
|
-0.1716 |
0.5445 |
2.4252 |
| H3 |
1.7064 |
1.0815 |
0.0000 |
|
-0.5128 |
1.6275 |
1.0815 |
| C4 |
-0.0153 |
0.7509 |
1.2638 |
|
1.2100 |
0.3652 |
0.7509 |
| C5 |
-0.0153 |
0.7509 |
-1.2638 |
|
-1.2008 |
-0.3944 |
0.7509 |
| C6 |
-0.0153 |
-0.7806 |
-1.2136 |
|
-1.1528 |
-0.3793 |
-0.7806 |
| C7 |
-0.0153 |
-0.7806 |
1.2136 |
|
1.1620 |
0.3501 |
-0.7806 |
| N8 |
-0.6937 |
-1.2318 |
0.0000 |
|
0.2085 |
-0.6616 |
-1.2318 |
| H9 |
-0.7664 |
-2.2429 |
0.0000 |
|
0.2303 |
-0.7310 |
-2.2429 |
| H10 |
0.5102 |
1.0937 |
2.1622 |
|
1.9089 |
1.1365 |
1.0937 |
| H11 |
0.5102 |
1.0937 |
-2.1622 |
|
-2.2156 |
-0.1632 |
1.0937 |
| H12 |
-1.0529 |
1.0988 |
1.3369 |
|
1.5915 |
-0.6024 |
1.0988 |
| H13 |
-1.0529 |
1.0988 |
-1.3369 |
|
-0.9587 |
-1.4060 |
1.0988 |
| H14 |
1.0332 |
-1.1373 |
-1.2703 |
|
-1.5221 |
0.6037 |
-1.1373 |
| H15 |
1.0332 |
-1.1373 |
1.2703 |
|
0.9010 |
1.3672 |
-1.1373 |
| H16 |
-0.5424 |
-1.1917 |
-2.0815 |
|
-1.8222 |
-1.1429 |
-1.1917 |
| H17 |
-0.5424 |
-1.1917 |
2.0815 |
|
2.1483 |
0.1082 |
-1.1917 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
C4 |
C5 |
C6 |
C7 |
N8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.0957 |
1.0992 |
1.5358 |
1.5358 |
2.5215 |
2.5215 |
2.8876 |
3.8397 |
2.1788 |
2.1788 |
2.1665 |
2.1665 |
2.8047 |
2.8047 |
3.4768 |
3.4768 |
| H2 |
1.0957 |
| 1.7592 |
2.1782 |
2.1782 |
3.4776 |
3.4776 |
3.8695 |
4.8559 |
2.5400 |
2.5400 |
2.4867 |
2.4867 |
3.8104 |
3.8104 |
4.3191 |
4.3191 |
| H3 |
1.0992 |
1.7592 |
| 2.1612 |
2.1612 |
2.8115 |
2.8115 |
3.3334 |
4.1433 |
2.4710 |
2.4710 |
3.0661 |
3.0661 |
2.6438 |
2.6438 |
3.8154 |
3.8154 |
| C4 |
1.5358 |
2.1782 |
2.1612 |
| 2.5277 |
2.9125 |
1.5323 |
2.4471 |
3.3353 |
1.0958 |
3.4830 |
1.0968 |
2.8216 |
3.3296 |
2.1598 |
3.9042 |
2.1726 |
| C5 |
1.5358 |
2.1782 |
2.1612 |
2.5277 |
|
1.5323 |
2.9125 |
2.4471 |
3.3353 |
3.4830 |
1.0958 |
2.8216 |
1.0968 |
2.1598 |
3.3296 |
2.1726 |
3.9042 |
| C6 |
2.5215 |
3.4776 |
2.8115 |
2.9125 |
1.5323 |
| 2.4271 |
1.4617 |
2.0433 |
3.8968 |
2.1654 |
3.3337 |
2.1503 |
1.1090 |
2.7196 |
1.0955 |
3.3622 |
| C7 |
2.5215 |
3.4776 |
2.8115 |
1.5323 |
2.9125 |
2.4271 |
|
1.4617 |
2.0433 |
2.1654 |
3.8968 |
2.1503 |
3.3337 |
2.7196 |
1.1090 |
3.3622 |
1.0955 |
| N8 |
2.8876 |
3.8695 |
3.3334 |
2.4471 |
2.4471 |
1.4617 |
1.4617 |
|
1.0138 |
3.3959 |
3.3959 |
2.7107 |
2.7107 |
2.1459 |
2.1459 |
2.0874 |
2.0874 |
| H9 |
3.8397 |
4.8559 |
4.1433 |
3.3353 |
3.3353 |
2.0433 |
2.0433 |
1.0138 |
| 4.1759 |
4.1759 |
3.6106 |
3.6106 |
2.4646 |
2.4646 |
2.3426 |
2.3426 |
| H10 |
2.1788 |
2.5400 |
2.4710 |
1.0958 |
3.4830 |
3.8968 |
2.1654 |
3.3959 |
4.1759 |
| 4.3243 |
1.7676 |
3.8323 |
4.1271 |
2.4589 |
4.9335 |
2.5175 |
| H11 |
2.1788 |
2.5400 |
2.4710 |
3.4830 |
1.0958 |
2.1654 |
3.8968 |
3.3959 |
4.1759 |
4.3243 |
| 3.8323 |
1.7676 |
2.4589 |
4.1271 |
2.5175 |
4.9335 |
| H12 |
2.1665 |
2.4867 |
3.0661 |
1.0968 |
2.8216 |
3.3337 |
2.1503 |
2.7107 |
3.6106 |
1.7676 |
3.8323 |
| 2.6738 |
4.0186 |
3.0588 |
4.1464 |
2.4620 |
| H13 |
2.1665 |
2.4867 |
3.0661 |
2.8216 |
1.0968 |
2.1503 |
3.3337 |
2.7107 |
3.6106 |
3.8323 |
1.7676 |
2.6738 |
| 3.0588 |
4.0186 |
2.4620 |
4.1464 |
| H14 |
2.8047 |
3.8104 |
2.6438 |
3.3296 |
2.1598 |
1.1090 |
2.7196 |
2.1459 |
2.4646 |
4.1271 |
2.4589 |
4.0186 |
3.0588 |
| 2.5406 |
1.7730 |
3.7040 |
| H15 |
2.8047 |
3.8104 |
2.6438 |
2.1598 |
3.3296 |
2.7196 |
1.1090 |
2.1459 |
2.4646 |
2.4589 |
4.1271 |
3.0588 |
4.0186 |
2.5406 |
| 3.7040 |
1.7730 |
| H16 |
3.4768 |
4.3191 |
3.8154 |
3.9042 |
2.1726 |
1.0955 |
3.3622 |
2.0874 |
2.3426 |
4.9335 |
2.5175 |
4.1464 |
2.4620 |
1.7730 |
3.7040 |
| 4.1630 |
| H17 |
3.4768 |
4.3191 |
3.8154 |
2.1726 |
3.9042 |
3.3622 |
1.0955 |
2.0874 |
2.3426 |
2.5175 |
4.9335 |
2.4620 |
4.1464 |
3.7040 |
1.7730 |
4.1630 |
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Maximum atom distance is 4.9335Å
between atoms H10 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C7 |
110.632 |
|
C1 |
C5 |
C6 |
110.632 |
|
C4 |
C1 |
C5 |
110.801 |
|
C4 |
C7 |
N8 |
109.705 |
|
C5 |
C6 |
N8 |
109.705 |
|
C6 |
N8 |
C7 |
112.578 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H10 |
110.611 |
|
C1 |
C4 |
H12 |
109.611 |
|
C1 |
C5 |
H11 |
110.611 |
|
C1 |
C5 |
H13 |
109.611 |
|
H2 |
C1 |
H3 |
106.599 |
|
H2 |
C1 |
C4 |
110.537 |
|
H2 |
C1 |
C5 |
110.537 |
|
H3 |
C1 |
C4 |
109.128 |
|
H3 |
C1 |
C5 |
109.128 |
|
C4 |
C7 |
H15 |
108.651 |
|
C4 |
C7 |
H17 |
110.255 |
|
C5 |
C6 |
H14 |
108.651 |
|
C5 |
C6 |
H16 |
110.255 |
|
C6 |
C5 |
H11 |
109.876 |
|
C6 |
C5 |
H13 |
108.577 |
|
C6 |
N8 |
H9 |
110.310 |
|
C7 |
C4 |
H10 |
109.876 |
|
C7 |
C4 |
H12 |
108.577 |
|
C7 |
N8 |
H9 |
110.310 |
|
N8 |
C6 |
H14 |
112.539 |
|
N8 |
C6 |
H16 |
108.581 |
|
N8 |
C7 |
H15 |
112.539 |
|
N8 |
C7 |
H17 |
108.581 |
|
H10 |
C4 |
H12 |
107.456 |
|
H11 |
C5 |
H13 |
107.456 |
|
H14 |
C6 |
H16 |
107.075 |
|
H15 |
C7 |
H17 |
107.075 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.