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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/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.5130 |
-1.0999 |
0.0000 |
|
-1.1711 |
0.0000 |
0.3189 |
| H2 |
0.3923 |
-2.0901 |
0.0000 |
|
-2.1263 |
0.0000 |
0.0318 |
| C3 |
-0.0982 |
-0.4661 |
1.1556 |
|
-0.4426 |
1.1556 |
-0.1759 |
| C4 |
-0.0982 |
-0.4661 |
-1.1556 |
|
-0.4426 |
-1.1556 |
-0.1759 |
| C5 |
-0.0982 |
1.0208 |
0.7744 |
|
1.0227 |
0.7744 |
0.0765 |
| C6 |
-0.0982 |
1.0208 |
-0.7744 |
|
1.0227 |
-0.7744 |
0.0765 |
| H7 |
-1.1226 |
-0.8104 |
1.3226 |
|
-0.6081 |
1.3226 |
-1.2438 |
| H8 |
-1.1226 |
-0.8104 |
-1.3226 |
|
-0.6081 |
-1.3226 |
-1.2438 |
| H9 |
0.4687 |
-0.6715 |
2.0558 |
|
-0.7413 |
2.0558 |
0.3480 |
| H10 |
0.4687 |
-0.6715 |
-2.0558 |
|
-0.7413 |
-2.0558 |
0.3480 |
| H11 |
0.7926 |
1.5063 |
1.1539 |
|
1.3499 |
1.1539 |
1.0368 |
| H12 |
0.7926 |
1.5063 |
-1.1539 |
|
1.3499 |
-1.1539 |
1.0368 |
| H13 |
-0.9521 |
1.5419 |
1.1912 |
|
1.6811 |
1.1912 |
-0.6765 |
| H14 |
-0.9521 |
1.5419 |
-1.1912 |
|
1.6811 |
-1.1912 |
-0.6765 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| N1 |
|
0.9975 |
1.4528 |
1.4528 |
2.3390 |
2.3390 |
2.1233 |
2.1233 |
2.1004 |
2.1004 |
2.8639 |
2.8639 |
3.2472 |
3.2472 |
| H2 |
0.9975 |
| 2.0526 |
2.0526 |
3.2432 |
3.2432 |
2.3836 |
2.3836 |
2.4989 |
2.4989 |
3.7981 |
3.7981 |
4.0518 |
4.0518 |
| C3 |
1.4528 |
2.0526 |
| 2.3111 |
1.5350 |
2.4363 |
1.0935 |
2.7036 |
1.0835 |
3.2675 |
2.1642 |
3.1650 |
2.1823 |
3.2044 |
| C4 |
1.4528 |
2.0526 |
2.3111 |
| 2.4363 |
1.5350 |
2.7036 |
1.0935 |
3.2675 |
1.0835 |
3.1650 |
2.1642 |
3.2044 |
2.1823 |
| C5 |
2.3390 |
3.2432 |
1.5350 |
2.4363 |
|
1.5487 |
2.1687 |
2.9665 |
2.1972 |
3.3459 |
1.0832 |
2.1789 |
1.0836 |
2.2054 |
| C6 |
2.3390 |
3.2432 |
2.4363 |
1.5350 |
1.5487 |
| 2.9665 |
2.1687 |
3.3459 |
2.1972 |
2.1789 |
1.0832 |
2.2054 |
1.0836 |
| H7 |
2.1233 |
2.3836 |
1.0935 |
2.7036 |
2.1687 |
2.9665 |
| 2.6452 |
1.7576 |
3.7370 |
3.0105 |
3.8946 |
2.3621 |
3.4469 |
| H8 |
2.1233 |
2.3836 |
2.7036 |
1.0935 |
2.9665 |
2.1687 |
2.6452 |
| 3.7370 |
1.7576 |
3.8946 |
3.0105 |
3.4469 |
2.3621 |
| H9 |
2.1004 |
2.4989 |
1.0835 |
3.2675 |
2.1972 |
3.3459 |
1.7576 |
3.7370 |
| 4.1116 |
2.3793 |
3.8923 |
2.7686 |
4.1786 |
| H10 |
2.1004 |
2.4989 |
3.2675 |
1.0835 |
3.3459 |
2.1972 |
3.7370 |
1.7576 |
4.1116 |
| 3.8923 |
2.3793 |
4.1786 |
2.7686 |
| H11 |
2.8639 |
3.7981 |
2.1642 |
3.1650 |
1.0832 |
2.1789 |
3.0105 |
3.8946 |
2.3793 |
3.8923 |
| 2.3079 |
1.7454 |
2.9231 |
| H12 |
2.8639 |
3.7981 |
3.1650 |
2.1642 |
2.1789 |
1.0832 |
3.8946 |
3.0105 |
3.8923 |
2.3793 |
2.3079 |
| 2.9231 |
1.7454 |
| H13 |
3.2472 |
4.0518 |
2.1823 |
3.2044 |
1.0836 |
2.2054 |
2.3621 |
3.4469 |
2.7686 |
4.1786 |
1.7454 |
2.9231 |
| 2.3824 |
| H14 |
3.2472 |
4.0518 |
3.2044 |
2.1823 |
2.2054 |
1.0836 |
3.4469 |
2.3621 |
4.1786 |
2.7686 |
2.9231 |
1.7454 |
2.3824 |
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Maximum atom distance is 4.1786Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
103.009 |
|
N1 |
C4 |
C6 |
103.009 |
|
C3 |
N1 |
C4 |
105.385 |
|
C3 |
C5 |
C6 |
104.379 |
|
C4 |
C6 |
C5 |
104.379 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
112.225 |
|
N1 |
C3 |
H9 |
110.977 |
|
N1 |
C4 |
H8 |
112.225 |
|
N1 |
C4 |
H10 |
110.977 |
|
H2 |
N1 |
C3 |
112.468 |
|
H2 |
N1 |
C4 |
112.468 |
|
C3 |
C5 |
H11 |
110.310 |
|
C3 |
C5 |
H13 |
111.730 |
|
C4 |
C6 |
H12 |
110.310 |
|
C4 |
C6 |
H14 |
111.730 |
|
C5 |
C3 |
H7 |
110.055 |
|
C5 |
C3 |
H9 |
112.953 |
|
C5 |
C6 |
H12 |
110.513 |
|
C5 |
C6 |
H14 |
112.622 |
|
C6 |
C4 |
H8 |
110.055 |
|
C6 |
C4 |
H10 |
112.953 |
|
C6 |
C5 |
H11 |
110.513 |
|
C6 |
C5 |
H13 |
112.622 |
|
H7 |
C3 |
H9 |
107.670 |
|
H8 |
C4 |
H10 |
107.670 |
|
H11 |
C5 |
H13 |
107.322 |
|
H12 |
C6 |
H14 |
107.322 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.