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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
QCISD/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.5615 |
-1.0897 |
0.0000 |
|
0.1025 |
0.5521 |
-1.0897 |
| H2 |
0.4227 |
-2.1033 |
0.0000 |
|
0.0772 |
0.4156 |
-2.1033 |
| C3 |
-0.1070 |
-0.4736 |
1.1545 |
|
1.1155 |
-0.3160 |
-0.4736 |
| C4 |
-0.1070 |
-0.4736 |
-1.1545 |
|
-1.1546 |
0.1056 |
-0.4736 |
| C5 |
-0.1070 |
1.0255 |
0.7795 |
|
0.7468 |
-0.2476 |
1.0255 |
| C6 |
-0.1070 |
1.0255 |
-0.7795 |
|
-0.7859 |
0.0372 |
1.0255 |
| H7 |
-1.1574 |
-0.8272 |
1.2813 |
|
1.0483 |
-1.3719 |
-0.8272 |
| H8 |
-1.1574 |
-0.8272 |
-1.2813 |
|
-1.4711 |
-0.9039 |
-0.8272 |
| H9 |
0.4389 |
-0.6869 |
2.0902 |
|
2.1352 |
0.0498 |
-0.6869 |
| H10 |
0.4389 |
-0.6869 |
-2.0902 |
|
-1.9749 |
0.8132 |
-0.6869 |
| H11 |
0.8036 |
1.5148 |
1.1661 |
|
1.2932 |
0.5771 |
1.5148 |
| H12 |
0.8036 |
1.5148 |
-1.1661 |
|
-0.9997 |
1.0031 |
1.5148 |
| H13 |
-0.9777 |
1.5532 |
1.2059 |
|
1.0070 |
-1.1815 |
1.5532 |
| H14 |
-0.9777 |
1.5532 |
-1.2059 |
|
-1.3642 |
-0.7411 |
1.5532 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| N1 |
|
1.0231 |
1.4695 |
1.4695 |
2.3512 |
2.3512 |
2.1599 |
2.1599 |
2.1321 |
2.1321 |
2.8638 |
2.8638 |
3.2876 |
3.2876 |
| H2 |
1.0231 |
| 2.0662 |
2.0662 |
3.2676 |
3.2676 |
2.4014 |
2.4014 |
2.5249 |
2.5249 |
3.8203 |
3.8203 |
4.0970 |
4.0970 |
| C3 |
1.4695 |
2.0662 |
| 2.3090 |
1.5453 |
2.4469 |
1.1155 |
2.6760 |
1.1041 |
3.2972 |
2.1870 |
3.1887 |
2.2065 |
3.2307 |
| C4 |
1.4695 |
2.0662 |
2.3090 |
| 2.4469 |
1.5453 |
2.6760 |
1.1155 |
3.2972 |
1.1041 |
3.1887 |
2.1870 |
3.2307 |
2.2065 |
| C5 |
2.3512 |
3.2676 |
1.5453 |
2.4469 |
|
1.5590 |
2.1880 |
2.9635 |
2.2244 |
3.3860 |
1.1036 |
2.2031 |
1.1039 |
2.2312 |
| C6 |
2.3512 |
3.2676 |
2.4469 |
1.5453 |
1.5590 |
| 2.9635 |
2.1880 |
3.3860 |
2.2244 |
2.2031 |
1.1036 |
2.2312 |
1.1039 |
| H7 |
2.1599 |
2.4014 |
1.1155 |
2.6760 |
2.1880 |
2.9635 |
| 2.5625 |
1.7950 |
3.7329 |
3.0567 |
3.9140 |
2.3884 |
3.4474 |
| H8 |
2.1599 |
2.4014 |
2.6760 |
1.1155 |
2.9635 |
2.1880 |
2.5625 |
| 3.7329 |
1.7950 |
3.9140 |
3.0567 |
3.4474 |
2.3884 |
| H9 |
2.1321 |
2.5249 |
1.1041 |
3.2972 |
2.2244 |
3.3860 |
1.7950 |
3.7329 |
| 4.1803 |
2.4154 |
3.9476 |
2.7941 |
4.2295 |
| H10 |
2.1321 |
2.5249 |
3.2972 |
1.1041 |
3.3860 |
2.2244 |
3.7329 |
1.7950 |
4.1803 |
| 3.9476 |
2.4154 |
4.2295 |
2.7941 |
| H11 |
2.8638 |
3.8203 |
2.1870 |
3.1887 |
1.1036 |
2.2031 |
3.0567 |
3.9140 |
2.4154 |
3.9476 |
| 2.3321 |
1.7822 |
2.9666 |
| H12 |
2.8638 |
3.8203 |
3.1887 |
2.1870 |
2.2031 |
1.1036 |
3.9140 |
3.0567 |
3.9476 |
2.4154 |
2.3321 |
| 2.9666 |
1.7822 |
| H13 |
3.2876 |
4.0970 |
2.2065 |
3.2307 |
1.1039 |
2.2312 |
2.3884 |
3.4474 |
2.7941 |
4.2295 |
1.7822 |
2.9666 |
| 2.4118 |
| H14 |
3.2876 |
4.0970 |
3.2307 |
2.2065 |
2.2312 |
1.1039 |
3.4474 |
2.3884 |
4.2295 |
2.7941 |
2.9666 |
1.7822 |
2.4118 |
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Maximum atom distance is 4.2295Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
102.478 |
|
N1 |
C4 |
C6 |
102.478 |
|
C3 |
N1 |
C4 |
103.563 |
|
C3 |
C5 |
C6 |
104.045 |
|
C4 |
C6 |
C5 |
104.045 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
112.627 |
|
N1 |
C3 |
H9 |
111.093 |
|
N1 |
C4 |
H8 |
112.627 |
|
N1 |
C4 |
H10 |
111.093 |
|
H2 |
N1 |
C3 |
110.711 |
|
H2 |
N1 |
C4 |
110.711 |
|
C3 |
C5 |
H11 |
110.186 |
|
C3 |
C5 |
H13 |
111.718 |
|
C4 |
C6 |
H12 |
110.186 |
|
C4 |
C6 |
H14 |
111.718 |
|
C5 |
C3 |
H7 |
109.579 |
|
C5 |
C3 |
H9 |
113.147 |
|
C5 |
C6 |
H12 |
110.503 |
|
C5 |
C6 |
H14 |
112.723 |
|
C6 |
C4 |
H8 |
109.579 |
|
C6 |
C4 |
H10 |
113.147 |
|
C6 |
C5 |
H11 |
110.503 |
|
C6 |
C5 |
H13 |
112.723 |
|
H7 |
C3 |
H9 |
107.940 |
|
H8 |
C4 |
H10 |
107.940 |
|
H11 |
C5 |
H13 |
107.675 |
|
H12 |
C6 |
H14 |
107.675 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.