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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 C4H9N (Pyrrolidine)
1A' CS
1910171554
InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2 INChIKey=RWRDLPDLKQPQOW-UHFFFAOYSA-N
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.5150 |
-1.1013 |
0.0000 |
|
0.0866 |
0.5077 |
-1.1013 |
| H2 |
0.3911 |
-2.0905 |
0.0000 |
|
0.0658 |
0.3855 |
-2.0905 |
| C3 |
-0.0982 |
-0.4643 |
1.1541 |
|
1.1211 |
-0.2909 |
-0.4643 |
| C4 |
-0.0982 |
-0.4643 |
-1.1541 |
|
-1.1542 |
0.0973 |
-0.4643 |
| C5 |
-0.0982 |
1.0206 |
0.7735 |
|
0.7460 |
-0.2269 |
1.0206 |
| C6 |
-0.0982 |
1.0206 |
-0.7735 |
|
-0.7790 |
0.0333 |
1.0206 |
| H7 |
-1.1216 |
-0.8099 |
1.3039 |
|
1.0967 |
-1.3249 |
-0.8099 |
| H8 |
-1.1216 |
-0.8099 |
-1.3039 |
|
-1.4740 |
-0.8863 |
-0.8099 |
| H9 |
0.4567 |
-0.6737 |
2.0584 |
|
2.1059 |
0.1040 |
-0.6737 |
| H10 |
0.4567 |
-0.6737 |
-2.0584 |
|
-1.9522 |
0.7964 |
-0.6737 |
| H11 |
0.7937 |
1.5015 |
1.1496 |
|
1.2667 |
0.5890 |
1.5015 |
| H12 |
0.7937 |
1.5015 |
-1.1496 |
|
-0.9997 |
0.9757 |
1.5015 |
| H13 |
-0.9481 |
1.5436 |
1.1911 |
|
1.0146 |
-1.1349 |
1.5436 |
| H14 |
-0.9481 |
1.5436 |
-1.1911 |
|
-1.3335 |
-0.7342 |
1.5436 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| N1 |
|
0.9970 |
1.4539 |
1.4539 |
2.3403 |
2.3403 |
2.1127 |
2.1127 |
2.1031 |
2.1031 |
2.8590 |
2.8590 |
3.2488 |
3.2488 |
| H2 |
0.9970 |
| 2.0533 |
2.0533 |
3.2430 |
3.2430 |
2.3724 |
2.3724 |
2.4997 |
2.4997 |
3.7930 |
3.7930 |
4.0519 |
4.0519 |
| C3 |
1.4539 |
2.0533 |
| 2.3082 |
1.5329 |
2.4332 |
1.0905 |
2.6849 |
1.0814 |
3.2668 |
2.1587 |
3.1571 |
2.1806 |
3.2021 |
| C4 |
1.4539 |
2.0533 |
2.3082 |
| 2.4332 |
1.5329 |
2.6849 |
1.0905 |
3.2668 |
1.0814 |
3.1571 |
2.1587 |
3.2021 |
2.1806 |
| C5 |
2.3403 |
3.2430 |
1.5329 |
2.4332 |
|
1.5470 |
2.1632 |
2.9519 |
2.1976 |
3.3464 |
1.0809 |
2.1738 |
1.0817 |
2.2034 |
| C6 |
2.3403 |
3.2430 |
2.4332 |
1.5329 |
1.5470 |
| 2.9519 |
2.1632 |
3.3464 |
2.1976 |
2.1738 |
1.0809 |
2.2034 |
1.0817 |
| H7 |
2.1127 |
2.3724 |
1.0905 |
2.6849 |
2.1632 |
2.9519 |
| 2.6079 |
1.7546 |
3.7168 |
3.0058 |
3.8770 |
2.3625 |
3.4342 |
| H8 |
2.1127 |
2.3724 |
2.6849 |
1.0905 |
2.9519 |
2.1632 |
2.6079 |
| 3.7168 |
1.7546 |
3.8770 |
3.0058 |
3.4342 |
2.3625 |
| H9 |
2.1031 |
2.4997 |
1.0814 |
3.2668 |
2.1976 |
3.3464 |
1.7546 |
3.7168 |
| 4.1167 |
2.3814 |
3.8906 |
2.7644 |
4.1771 |
| H10 |
2.1031 |
2.4997 |
3.2668 |
1.0814 |
3.3464 |
2.1976 |
3.7168 |
1.7546 |
4.1167 |
| 3.8906 |
2.3814 |
4.1771 |
2.7644 |
| H11 |
2.8590 |
3.7930 |
2.1587 |
3.1571 |
1.0809 |
2.1738 |
3.0058 |
3.8770 |
2.3814 |
3.8906 |
| 2.2992 |
1.7428 |
2.9179 |
| H12 |
2.8590 |
3.7930 |
3.1571 |
2.1587 |
2.1738 |
1.0809 |
3.8770 |
3.0058 |
3.8906 |
2.3814 |
2.2992 |
| 2.9179 |
1.7428 |
| H13 |
3.2488 |
4.0519 |
2.1806 |
3.2021 |
1.0817 |
2.2034 |
2.3625 |
3.4342 |
2.7644 |
4.1771 |
1.7428 |
2.9179 |
| 2.3821 |
| H14 |
3.2488 |
4.0519 |
3.2021 |
2.1806 |
2.2034 |
1.0817 |
3.4342 |
2.3625 |
4.1771 |
2.7644 |
2.9179 |
1.7428 |
2.3821 |
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Maximum atom distance is 4.1771Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
103.140 |
|
N1 |
C4 |
C6 |
103.140 |
|
C3 |
N1 |
C4 |
105.084 |
|
C3 |
C5 |
C6 |
104.376 |
|
C4 |
C6 |
C5 |
104.376 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
111.471 |
|
N1 |
C3 |
H9 |
111.252 |
|
N1 |
C4 |
H8 |
111.471 |
|
N1 |
C4 |
H10 |
111.252 |
|
H2 |
N1 |
C3 |
112.476 |
|
H2 |
N1 |
C4 |
112.476 |
|
C3 |
C5 |
H11 |
110.158 |
|
C3 |
C5 |
H13 |
111.868 |
|
C4 |
C6 |
H12 |
110.158 |
|
C4 |
C6 |
H14 |
111.868 |
|
C5 |
C3 |
H7 |
109.946 |
|
C5 |
C3 |
H9 |
113.279 |
|
C5 |
C6 |
H12 |
110.363 |
|
C5 |
C6 |
H14 |
112.708 |
|
C6 |
C4 |
H8 |
109.946 |
|
C6 |
C4 |
H10 |
113.279 |
|
C6 |
C5 |
H11 |
110.363 |
|
C6 |
C5 |
H13 |
112.708 |
|
H7 |
C3 |
H9 |
107.773 |
|
H8 |
C4 |
H10 |
107.773 |
|
H11 |
C5 |
H13 |
107.391 |
|
H12 |
C6 |
H14 |
107.391 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.