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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
PBE1PBE/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.5353 |
-1.0901 |
0.0000 |
|
0.0953 |
0.5267 |
-1.0901 |
H2 |
0.4209 |
-2.0994 |
0.0000 |
|
0.0750 |
0.4142 |
-2.0994 |
C3 |
-0.1024 |
-0.4685 |
1.1514 |
|
1.1147 |
-0.3059 |
-0.4685 |
C4 |
-0.1024 |
-0.4685 |
-1.1514 |
|
-1.1512 |
0.1043 |
-0.4685 |
C5 |
-0.1024 |
1.0195 |
0.7739 |
|
0.7433 |
-0.2386 |
1.0195 |
C6 |
-0.1024 |
1.0195 |
-0.7739 |
|
-0.7798 |
0.0371 |
1.0195 |
H7 |
-1.1437 |
-0.8127 |
1.3048 |
|
1.0803 |
-1.3578 |
-0.8127 |
H8 |
-1.1437 |
-0.8127 |
-1.3048 |
|
-1.4877 |
-0.8930 |
-0.8127 |
H9 |
0.4566 |
-0.6791 |
2.0697 |
|
2.1180 |
0.0806 |
-0.6791 |
H10 |
0.4566 |
-0.6791 |
-2.0697 |
|
-1.9553 |
0.8179 |
-0.6791 |
H11 |
0.7979 |
1.5087 |
1.1568 |
|
1.2805 |
0.5791 |
1.5087 |
H12 |
0.7979 |
1.5087 |
-1.1568 |
|
-0.9962 |
0.9912 |
1.5087 |
H13 |
-0.9656 |
1.5422 |
1.1967 |
|
1.0055 |
-1.1633 |
1.5422 |
H14 |
-0.9656 |
1.5422 |
-1.1967 |
|
-1.3495 |
-0.7370 |
1.5422 |
Atom - Atom Distances (Å)
|
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
N1 |
|
1.0158 |
1.4556 |
1.4556 |
2.3358 |
2.3358 |
2.1444 |
2.1444 |
2.1116 |
2.1116 |
2.8567 |
2.8567 |
3.2579 |
3.2579 |
H2 |
1.0158 |
| 2.0638 |
2.0638 |
3.2558 |
3.2558 |
2.4096 |
2.4096 |
2.5104 |
2.5104 |
3.8078 |
3.8078 |
4.0762 |
4.0762 |
C3 |
1.4556 |
2.0638 |
| 2.3028 |
1.5352 |
2.4333 |
1.1073 |
2.6899 |
1.0955 |
3.2760 |
2.1726 |
3.1699 |
2.1887 |
3.2096 |
C4 |
1.4556 |
2.0638 |
2.3028 |
| 2.4333 |
1.5352 |
2.6899 |
1.1073 |
3.2760 |
1.0955 |
3.1699 |
2.1726 |
3.2096 |
2.1887 |
C5 |
2.3358 |
3.2558 |
1.5352 |
2.4333 |
|
1.5478 |
2.1733 |
2.9601 |
2.2084 |
3.3592 |
1.0939 |
2.1858 |
1.0941 |
2.2139 |
C6 |
2.3358 |
3.2558 |
2.4333 |
1.5352 |
1.5478 |
| 2.9601 |
2.1733 |
3.3592 |
2.2084 |
2.1858 |
1.0939 |
2.2139 |
1.0941 |
H7 |
2.1444 |
2.4096 |
1.1073 |
2.6899 |
2.1733 |
2.9601 |
| 2.6097 |
1.7787 |
3.7372 |
3.0300 |
3.9011 |
2.3641 |
3.4402 |
H8 |
2.1444 |
2.4096 |
2.6899 |
1.1073 |
2.9601 |
2.1733 |
2.6097 |
| 3.7372 |
1.7787 |
3.9011 |
3.0300 |
3.4402 |
2.3641 |
H9 |
2.1116 |
2.5104 |
1.0955 |
3.2760 |
2.2084 |
3.3592 |
1.7787 |
3.7372 |
| 4.1395 |
2.3951 |
3.9133 |
2.7783 |
4.1984 |
H10 |
2.1116 |
2.5104 |
3.2760 |
1.0955 |
3.3592 |
2.2084 |
3.7372 |
1.7787 |
4.1395 |
| 3.9133 |
2.3951 |
4.1984 |
2.7783 |
H11 |
2.8567 |
3.8078 |
2.1726 |
3.1699 |
1.0939 |
2.1858 |
3.0300 |
3.9011 |
2.3951 |
3.9133 |
| 2.3136 |
1.7643 |
2.9411 |
H12 |
2.8567 |
3.8078 |
3.1699 |
2.1726 |
2.1858 |
1.0939 |
3.9011 |
3.0300 |
3.9133 |
2.3951 |
2.3136 |
| 2.9411 |
1.7643 |
H13 |
3.2579 |
4.0762 |
2.1887 |
3.2096 |
1.0941 |
2.2139 |
2.3641 |
3.4402 |
2.7783 |
4.1984 |
1.7643 |
2.9411 |
| 2.3933 |
H14 |
3.2579 |
4.0762 |
3.2096 |
2.1887 |
2.2139 |
1.0941 |
3.4402 |
2.3641 |
4.1984 |
2.7783 |
2.9411 |
1.7643 |
2.3933 |
|
Maximum atom distance is 4.1984Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C3 |
C5 |
102.674 |
|
N1 |
C4 |
C6 |
102.674 |
C3 |
N1 |
C4 |
104.562 |
|
C3 |
C5 |
C6 |
104.234 |
C4 |
C6 |
C5 |
104.234 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C3 |
H7 |
112.885 |
|
N1 |
C3 |
H9 |
110.944 |
N1 |
C4 |
H8 |
112.885 |
|
N1 |
C4 |
H10 |
110.944 |
H2 |
N1 |
C3 |
112.021 |
|
H2 |
N1 |
C4 |
112.021 |
C3 |
C5 |
H11 |
110.332 |
|
C3 |
C5 |
H13 |
111.599 |
C4 |
C6 |
H12 |
110.332 |
|
C4 |
C6 |
H14 |
111.599 |
C5 |
C3 |
H7 |
109.594 |
|
C5 |
C3 |
H9 |
113.106 |
C5 |
C6 |
H12 |
110.489 |
|
C5 |
C6 |
H14 |
112.730 |
C6 |
C4 |
H8 |
109.594 |
|
C6 |
C4 |
H10 |
113.106 |
C6 |
C5 |
H11 |
110.489 |
|
C6 |
C5 |
H13 |
112.730 |
H7 |
C3 |
H9 |
107.691 |
|
H8 |
C4 |
H10 |
107.691 |
H11 |
C5 |
H13 |
107.483 |
|
H12 |
C6 |
H14 |
107.483 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.