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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
B1B95/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.5377 |
-1.0874 |
0.0000 |
|
0.0976 |
0.5287 |
-1.0874 |
| H2 |
0.4509 |
-2.0972 |
0.0000 |
|
0.0819 |
0.4435 |
-2.0972 |
| C3 |
-0.1038 |
-0.4678 |
1.1513 |
|
1.1133 |
-0.3110 |
-0.4678 |
| C4 |
-0.1038 |
-0.4678 |
-1.1513 |
|
-1.1510 |
0.1070 |
-0.4678 |
| C5 |
-0.1038 |
1.0182 |
0.7732 |
|
0.7415 |
-0.2424 |
1.0182 |
| C6 |
-0.1038 |
1.0182 |
-0.7732 |
|
-0.7792 |
0.0383 |
1.0182 |
| H7 |
-1.1427 |
-0.8162 |
1.2935 |
|
1.0646 |
-1.3585 |
-0.8162 |
| H8 |
-1.1427 |
-0.8162 |
-1.2935 |
|
-1.4795 |
-0.8889 |
-0.8162 |
| H9 |
0.4504 |
-0.6781 |
2.0695 |
|
2.1169 |
0.0672 |
-0.6781 |
| H10 |
0.4504 |
-0.6781 |
-2.0695 |
|
-1.9533 |
0.8186 |
-0.6781 |
| H11 |
0.7952 |
1.5057 |
1.1559 |
|
1.2810 |
0.5721 |
1.5057 |
| H12 |
0.7952 |
1.5057 |
-1.1559 |
|
-0.9923 |
0.9918 |
1.5057 |
| H13 |
-0.9652 |
1.5410 |
1.1942 |
|
0.9992 |
-1.1659 |
1.5410 |
| H14 |
-0.9652 |
1.5410 |
-1.1942 |
|
-1.3496 |
-0.7323 |
1.5410 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| N1 |
|
1.0136 |
1.4563 |
1.4563 |
2.3329 |
2.3329 |
2.1379 |
2.1379 |
2.1114 |
2.1114 |
2.8506 |
2.8506 |
3.2547 |
3.2547 |
| H2 |
1.0136 |
| 2.0707 |
2.0707 |
3.2575 |
3.2575 |
2.4195 |
2.4195 |
2.5093 |
2.5093 |
3.7994 |
3.7994 |
4.0826 |
4.0826 |
| C3 |
1.4563 |
2.0707 |
| 2.3026 |
1.5334 |
2.4314 |
1.1050 |
2.6791 |
1.0929 |
3.2748 |
2.1686 |
3.1664 |
2.1861 |
3.2060 |
| C4 |
1.4563 |
2.0707 |
2.3026 |
| 2.4314 |
1.5334 |
2.6791 |
1.1050 |
3.2748 |
1.0929 |
3.1664 |
2.1686 |
3.2060 |
2.1861 |
| C5 |
2.3329 |
3.2575 |
1.5334 |
2.4314 |
|
1.5464 |
2.1714 |
2.9522 |
2.2057 |
3.3564 |
1.0919 |
2.1834 |
1.0921 |
2.2104 |
| C6 |
2.3329 |
3.2575 |
2.4314 |
1.5334 |
1.5464 |
| 2.9522 |
2.1714 |
3.3564 |
2.2057 |
2.1834 |
1.0919 |
2.2104 |
1.0921 |
| H7 |
2.1379 |
2.4195 |
1.1050 |
2.6791 |
2.1714 |
2.9522 |
| 2.5871 |
1.7774 |
3.7238 |
3.0275 |
3.8918 |
2.3659 |
3.4317 |
| H8 |
2.1379 |
2.4195 |
2.6791 |
1.1050 |
2.9522 |
2.1714 |
2.5871 |
| 3.7238 |
1.7774 |
3.8918 |
3.0275 |
3.4317 |
2.3659 |
| H9 |
2.1114 |
2.5093 |
1.0929 |
3.2748 |
2.2057 |
3.3564 |
1.7774 |
3.7238 |
| 4.1390 |
2.3922 |
3.9104 |
2.7738 |
4.1929 |
| H10 |
2.1114 |
2.5093 |
3.2748 |
1.0929 |
3.3564 |
2.2057 |
3.7238 |
1.7774 |
4.1390 |
| 3.9104 |
2.3922 |
4.1929 |
2.7738 |
| H11 |
2.8506 |
3.7994 |
2.1686 |
3.1664 |
1.0919 |
2.1834 |
3.0275 |
3.8918 |
2.3922 |
3.9104 |
| 2.3118 |
1.7611 |
2.9365 |
| H12 |
2.8506 |
3.7994 |
3.1664 |
2.1686 |
2.1834 |
1.0919 |
3.8918 |
3.0275 |
3.9104 |
2.3922 |
2.3118 |
| 2.9365 |
1.7611 |
| H13 |
3.2547 |
4.0826 |
2.1861 |
3.2060 |
1.0921 |
2.2104 |
2.3659 |
3.4317 |
2.7738 |
4.1929 |
1.7611 |
2.9365 |
| 2.3885 |
| H14 |
3.2547 |
4.0826 |
3.2060 |
2.1861 |
2.2104 |
1.0921 |
3.4317 |
2.3659 |
4.1929 |
2.7738 |
2.9365 |
1.7611 |
2.3885 |
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Maximum atom distance is 4.1929Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
102.554 |
|
N1 |
C4 |
C6 |
102.554 |
|
C3 |
N1 |
C4 |
104.477 |
|
C3 |
C5 |
C6 |
104.275 |
|
C4 |
C6 |
C5 |
104.275 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
112.445 |
|
N1 |
C3 |
H9 |
111.040 |
|
N1 |
C4 |
H8 |
112.445 |
|
N1 |
C4 |
H10 |
111.040 |
|
H2 |
N1 |
C3 |
112.716 |
|
H2 |
N1 |
C4 |
112.716 |
|
C3 |
C5 |
H11 |
110.258 |
|
C3 |
C5 |
H13 |
111.645 |
|
C4 |
C6 |
H12 |
110.258 |
|
C4 |
C6 |
H14 |
111.645 |
|
C5 |
C3 |
H7 |
109.712 |
|
C5 |
C3 |
H9 |
113.182 |
|
C5 |
C6 |
H12 |
110.517 |
|
C5 |
C6 |
H14 |
112.678 |
|
C6 |
C4 |
H8 |
109.712 |
|
C6 |
C4 |
H10 |
113.182 |
|
C6 |
C5 |
H11 |
110.517 |
|
C6 |
C5 |
H13 |
112.678 |
|
H7 |
C3 |
H9 |
107.932 |
|
H8 |
C4 |
H10 |
107.932 |
|
H11 |
C5 |
H13 |
107.492 |
|
H12 |
C6 |
H14 |
107.492 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.