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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
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.5332 |
-1.0908 |
0.0000 |
|
0.0945 |
0.5247 |
-1.0908 |
| H2 |
0.4160 |
-2.0943 |
0.0000 |
|
0.0737 |
0.4095 |
-2.0943 |
| C3 |
-0.1025 |
-0.4666 |
1.1528 |
|
1.1164 |
-0.3051 |
-0.4666 |
| C4 |
-0.1025 |
-0.4666 |
-1.1528 |
|
-1.1527 |
0.1034 |
-0.4666 |
| C5 |
-0.1025 |
1.0182 |
0.7730 |
|
0.7426 |
-0.2378 |
1.0182 |
| C6 |
-0.1025 |
1.0182 |
-0.7730 |
|
-0.7789 |
0.0361 |
1.0182 |
| H7 |
-1.1334 |
-0.8145 |
1.3039 |
|
1.0824 |
-1.3465 |
-0.8145 |
| H8 |
-1.1334 |
-0.8145 |
-1.3039 |
|
-1.4841 |
-0.8844 |
-0.8145 |
| H9 |
0.4559 |
-0.6738 |
2.0641 |
|
2.1122 |
0.0829 |
-0.6738 |
| H10 |
0.4559 |
-0.6738 |
-2.0641 |
|
-1.9506 |
0.8144 |
-0.6738 |
| H11 |
0.7933 |
1.5036 |
1.1539 |
|
1.2762 |
0.5763 |
1.5036 |
| H12 |
0.7933 |
1.5036 |
-1.1539 |
|
-0.9950 |
0.9852 |
1.5036 |
| H13 |
-0.9602 |
1.5405 |
1.1920 |
|
1.0030 |
-1.1563 |
1.5405 |
| H14 |
-0.9602 |
1.5405 |
-1.1920 |
|
-1.3433 |
-0.7338 |
1.5405 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| N1 |
|
1.0103 |
1.4569 |
1.4569 |
2.3344 |
2.3344 |
2.1340 |
2.1340 |
2.1072 |
2.1072 |
2.8513 |
2.8513 |
3.2519 |
3.2519 |
| H2 |
1.0103 |
| 2.0608 |
2.0608 |
3.2487 |
3.2487 |
2.3956 |
2.3956 |
2.5059 |
2.5059 |
3.7972 |
3.7972 |
4.0654 |
4.0654 |
| C3 |
1.4569 |
2.0608 |
| 2.3055 |
1.5326 |
2.4317 |
1.0985 |
2.6868 |
1.0886 |
3.2715 |
2.1643 |
3.1630 |
2.1831 |
3.2035 |
| C4 |
1.4569 |
2.0608 |
2.3055 |
| 2.4317 |
1.5326 |
2.6868 |
1.0985 |
3.2715 |
1.0886 |
3.1630 |
2.1643 |
3.2035 |
2.1831 |
| C5 |
2.3344 |
3.2487 |
1.5326 |
2.4317 |
|
1.5459 |
2.1687 |
2.9554 |
2.2003 |
3.3501 |
1.0877 |
2.1796 |
1.0882 |
2.2068 |
| C6 |
2.3344 |
3.2487 |
2.4317 |
1.5326 |
1.5459 |
| 2.9554 |
2.1687 |
3.3501 |
2.2003 |
2.1796 |
1.0877 |
2.2068 |
1.0882 |
| H7 |
2.1340 |
2.3956 |
1.0985 |
2.6868 |
2.1687 |
2.9554 |
| 2.6078 |
1.7673 |
3.7267 |
3.0180 |
3.8892 |
2.3640 |
3.4360 |
| H8 |
2.1340 |
2.3956 |
2.6868 |
1.0985 |
2.9554 |
2.1687 |
2.6078 |
| 3.7267 |
1.7673 |
3.8892 |
3.0180 |
3.4360 |
2.3640 |
| H9 |
2.1072 |
2.5059 |
1.0886 |
3.2715 |
2.2003 |
3.3501 |
1.7673 |
3.7267 |
| 4.1281 |
2.3840 |
3.9000 |
2.7693 |
4.1846 |
| H10 |
2.1072 |
2.5059 |
3.2715 |
1.0886 |
3.3501 |
2.2003 |
3.7267 |
1.7673 |
4.1281 |
| 3.9000 |
2.3840 |
4.1846 |
2.7693 |
| H11 |
2.8513 |
3.7972 |
2.1643 |
3.1630 |
1.0877 |
2.1796 |
3.0180 |
3.8892 |
2.3840 |
3.9000 |
| 2.3077 |
1.7543 |
2.9291 |
| H12 |
2.8513 |
3.7972 |
3.1630 |
2.1643 |
2.1796 |
1.0877 |
3.8892 |
3.0180 |
3.9000 |
2.3840 |
2.3077 |
| 2.9291 |
1.7543 |
| H13 |
3.2519 |
4.0654 |
2.1831 |
3.2035 |
1.0882 |
2.2068 |
2.3640 |
3.4360 |
2.7693 |
4.1846 |
1.7543 |
2.9291 |
| 2.3841 |
| H14 |
3.2519 |
4.0654 |
3.2035 |
2.1831 |
2.2068 |
1.0882 |
3.4360 |
2.3640 |
4.1846 |
2.7693 |
2.9291 |
1.7543 |
2.3841 |
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Maximum atom distance is 4.1846Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
102.650 |
|
N1 |
C4 |
C6 |
102.650 |
|
C3 |
N1 |
C4 |
104.606 |
|
C3 |
C5 |
C6 |
104.348 |
|
C4 |
C6 |
C5 |
104.348 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
112.497 |
|
N1 |
C3 |
H9 |
110.921 |
|
N1 |
C4 |
H8 |
112.497 |
|
N1 |
C4 |
H10 |
110.921 |
|
H2 |
N1 |
C3 |
112.023 |
|
H2 |
N1 |
C4 |
112.023 |
|
C3 |
C5 |
H11 |
110.219 |
|
C3 |
C5 |
H13 |
111.692 |
|
C4 |
C6 |
H12 |
110.219 |
|
C4 |
C6 |
H14 |
111.692 |
|
C5 |
C3 |
H7 |
109.931 |
|
C5 |
C3 |
H9 |
113.068 |
|
C5 |
C6 |
H12 |
110.499 |
|
C5 |
C6 |
H14 |
112.650 |
|
C6 |
C4 |
H8 |
109.931 |
|
C6 |
C4 |
H10 |
113.068 |
|
C6 |
C5 |
H11 |
110.499 |
|
C6 |
C5 |
H13 |
112.650 |
|
H7 |
C3 |
H9 |
107.812 |
|
H8 |
C4 |
H10 |
107.812 |
|
H11 |
C5 |
H13 |
107.458 |
|
H12 |
C6 |
H14 |
107.458 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.