|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C4H9N (Pyrrolidine)
1A' CS
1910171554
InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2 INChIKey=RWRDLPDLKQPQOW-UHFFFAOYSA-N
PBEPBE/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.5384 |
-1.0980 |
0.0000 |
|
0.0981 |
0.5294 |
-1.0980 |
| H2 |
0.4189 |
-2.1117 |
0.0000 |
|
0.0763 |
0.4119 |
-2.1117 |
| C3 |
-0.1028 |
-0.4689 |
1.1592 |
|
1.1211 |
-0.3122 |
-0.4689 |
| C4 |
-0.1028 |
-0.4689 |
-1.1592 |
|
-1.1585 |
0.1101 |
-0.4689 |
| C5 |
-0.1028 |
1.0235 |
0.7774 |
|
0.7457 |
-0.2427 |
1.0235 |
| C6 |
-0.1028 |
1.0235 |
-0.7774 |
|
-0.7831 |
0.0405 |
1.0235 |
| H7 |
-1.1485 |
-0.8142 |
1.3136 |
|
1.0824 |
-1.3686 |
-0.8142 |
| H8 |
-1.1485 |
-0.8142 |
-1.3136 |
|
-1.5008 |
-0.8901 |
-0.8142 |
| H9 |
0.4593 |
-0.6788 |
2.0803 |
|
2.1292 |
0.0727 |
-0.6788 |
| H10 |
0.4593 |
-0.6788 |
-2.0803 |
|
-1.9619 |
0.8305 |
-0.6788 |
| H11 |
0.7993 |
1.5166 |
1.1617 |
|
1.2879 |
0.5743 |
1.5166 |
| H12 |
0.7993 |
1.5166 |
-1.1617 |
|
-0.9967 |
0.9975 |
1.5166 |
| H13 |
-0.9701 |
1.5474 |
1.1994 |
|
1.0026 |
-1.1724 |
1.5474 |
| H14 |
-0.9701 |
1.5474 |
-1.1994 |
|
-1.3560 |
-0.7355 |
1.5474 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| N1 |
|
1.0208 |
1.4665 |
1.4665 |
2.3487 |
2.3487 |
2.1568 |
2.1568 |
2.1236 |
2.1236 |
2.8729 |
2.8729 |
3.2729 |
3.2729 |
| H2 |
1.0208 |
| 2.0772 |
2.0772 |
3.2720 |
3.2720 |
2.4220 |
2.4220 |
2.5264 |
2.5264 |
3.8287 |
3.8287 |
4.0935 |
4.0935 |
| C3 |
1.4665 |
2.0772 |
| 2.3184 |
1.5405 |
2.4449 |
1.1120 |
2.7069 |
1.0993 |
3.2946 |
2.1809 |
3.1848 |
2.1953 |
3.2219 |
| C4 |
1.4665 |
2.0772 |
2.3184 |
| 2.4449 |
1.5405 |
2.7069 |
1.1120 |
3.2946 |
1.0993 |
3.1848 |
2.1809 |
3.2219 |
2.1953 |
| C5 |
2.3487 |
3.2720 |
1.5405 |
2.4449 |
|
1.5548 |
2.1814 |
2.9737 |
2.2162 |
3.3735 |
1.0976 |
2.1948 |
1.0976 |
2.2213 |
| C6 |
2.3487 |
3.2720 |
2.4449 |
1.5405 |
1.5548 |
| 2.9737 |
2.1814 |
3.3735 |
2.2162 |
2.1948 |
1.0976 |
2.2213 |
1.0976 |
| H7 |
2.1568 |
2.4220 |
1.1120 |
2.7069 |
2.1814 |
2.9737 |
| 2.6272 |
1.7864 |
3.7579 |
3.0413 |
3.9184 |
2.3711 |
3.4531 |
| H8 |
2.1568 |
2.4220 |
2.7069 |
1.1120 |
2.9737 |
2.1814 |
2.6272 |
| 3.7579 |
1.7864 |
3.9184 |
3.0413 |
3.4531 |
2.3711 |
| H9 |
2.1236 |
2.5264 |
1.0993 |
3.2946 |
2.2162 |
3.3735 |
1.7864 |
3.7579 |
| 4.1606 |
2.4040 |
3.9302 |
2.7884 |
4.2137 |
| H10 |
2.1236 |
2.5264 |
3.2946 |
1.0993 |
3.3735 |
2.2162 |
3.7579 |
1.7864 |
4.1606 |
| 3.9302 |
2.4040 |
4.2137 |
2.7884 |
| H11 |
2.8729 |
3.8287 |
2.1809 |
3.1848 |
1.0976 |
2.1948 |
3.0413 |
3.9184 |
2.4040 |
3.9302 |
| 2.3234 |
1.7701 |
2.9507 |
| H12 |
2.8729 |
3.8287 |
3.1848 |
2.1809 |
2.1948 |
1.0976 |
3.9184 |
3.0413 |
3.9302 |
2.4040 |
2.3234 |
| 2.9507 |
1.7701 |
| H13 |
3.2729 |
4.0935 |
2.1953 |
3.2219 |
1.0976 |
2.2213 |
2.3711 |
3.4531 |
2.7884 |
4.2137 |
1.7701 |
2.9507 |
| 2.3987 |
| H14 |
3.2729 |
4.0935 |
3.2219 |
2.1953 |
2.2213 |
1.0976 |
3.4531 |
2.3711 |
4.2137 |
2.7884 |
2.9507 |
1.7701 |
2.3987 |
|
Maximum atom distance is 4.2137Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
102.689 |
|
N1 |
C4 |
C6 |
102.689 |
|
C3 |
N1 |
C4 |
104.458 |
|
C3 |
C5 |
C6 |
104.350 |
|
C4 |
C6 |
C5 |
104.350 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
112.814 |
|
N1 |
C3 |
H9 |
110.910 |
|
N1 |
C4 |
H8 |
112.814 |
|
N1 |
C4 |
H10 |
110.910 |
|
H2 |
N1 |
C3 |
112.013 |
|
H2 |
N1 |
C4 |
112.013 |
|
C3 |
C5 |
H11 |
110.392 |
|
C3 |
C5 |
H13 |
111.537 |
|
C4 |
C6 |
H12 |
110.392 |
|
C4 |
C6 |
H14 |
111.537 |
|
C5 |
C3 |
H7 |
109.585 |
|
C5 |
C3 |
H9 |
113.119 |
|
C5 |
C6 |
H12 |
110.498 |
|
C5 |
C6 |
H14 |
112.610 |
|
C6 |
C4 |
H8 |
109.585 |
|
C6 |
C4 |
H10 |
113.119 |
|
C6 |
C5 |
H11 |
110.498 |
|
C6 |
C5 |
H13 |
112.610 |
|
H7 |
C3 |
H9 |
107.770 |
|
H8 |
C4 |
H10 |
107.770 |
|
H11 |
C5 |
H13 |
107.484 |
|
H12 |
C6 |
H14 |
107.484 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.