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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
MP2=FULL/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.5714 |
-1.0783 |
0.0000 |
|
0.1062 |
0.5614 |
-1.0783 |
| H2 |
0.4482 |
-2.0938 |
0.0000 |
|
0.0833 |
0.4404 |
-2.0938 |
| C3 |
-0.1095 |
-0.4736 |
1.1477 |
|
1.1074 |
-0.3209 |
-0.4736 |
| C4 |
-0.1095 |
-0.4736 |
-1.1477 |
|
-1.1481 |
0.1057 |
-0.4736 |
| C5 |
-0.1095 |
1.0209 |
0.7770 |
|
0.7432 |
-0.2520 |
1.0209 |
| C6 |
-0.1095 |
1.0209 |
-0.7770 |
|
-0.7839 |
0.0368 |
1.0209 |
| H7 |
-1.1585 |
-0.8282 |
1.2604 |
|
1.0231 |
-1.3725 |
-0.8282 |
| H8 |
-1.1585 |
-0.8282 |
-1.2604 |
|
-1.4537 |
-0.9041 |
-0.8282 |
| H9 |
0.4255 |
-0.6878 |
2.0862 |
|
2.1289 |
0.0304 |
-0.6878 |
| H10 |
0.4255 |
-0.6878 |
-2.0862 |
|
-1.9707 |
0.8058 |
-0.6878 |
| H11 |
0.8001 |
1.5059 |
1.1622 |
|
1.2907 |
0.5702 |
1.5059 |
| H12 |
0.8001 |
1.5059 |
-1.1622 |
|
-0.9933 |
1.0022 |
1.5059 |
| H13 |
-0.9771 |
1.5474 |
1.2034 |
|
1.0008 |
-1.1838 |
1.5474 |
| H14 |
-0.9771 |
1.5474 |
-1.2034 |
|
-1.3640 |
-0.7365 |
1.5474 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| N1 |
|
1.0229 |
1.4651 |
1.4651 |
2.3397 |
2.3397 |
2.1549 |
2.1549 |
2.1274 |
2.1274 |
2.8427 |
2.8427 |
3.2772 |
3.2772 |
| H2 |
1.0229 |
| 2.0623 |
2.0623 |
3.2583 |
3.2583 |
2.4025 |
2.4025 |
2.5158 |
2.5158 |
3.7990 |
3.7990 |
4.0912 |
4.0912 |
| C3 |
1.4651 |
2.0623 |
| 2.2954 |
1.5398 |
2.4369 |
1.1130 |
2.6505 |
1.1013 |
3.2848 |
2.1786 |
3.1751 |
2.2001 |
3.2194 |
| C4 |
1.4651 |
2.0623 |
2.2954 |
| 2.4369 |
1.5398 |
2.6505 |
1.1130 |
3.2848 |
1.1013 |
3.1751 |
2.1786 |
3.2194 |
2.2001 |
| C5 |
2.3397 |
3.2583 |
1.5398 |
2.4369 |
|
1.5541 |
2.1802 |
2.9446 |
2.2181 |
3.3770 |
1.1004 |
2.1962 |
1.1008 |
2.2253 |
| C6 |
2.3397 |
3.2583 |
2.4369 |
1.5398 |
1.5541 |
| 2.9446 |
2.1802 |
3.3770 |
2.2181 |
2.1962 |
1.1004 |
2.2253 |
1.1008 |
| H7 |
2.1549 |
2.4025 |
1.1130 |
2.6505 |
2.1802 |
2.9446 |
| 2.5208 |
1.7918 |
3.7052 |
3.0485 |
3.8927 |
2.3831 |
3.4273 |
| H8 |
2.1549 |
2.4025 |
2.6505 |
1.1130 |
2.9446 |
2.1802 |
2.5208 |
| 3.7052 |
1.7918 |
3.8927 |
3.0485 |
3.4273 |
2.3831 |
| H9 |
2.1274 |
2.5158 |
1.1013 |
3.2848 |
2.2181 |
3.3770 |
1.7918 |
3.7052 |
| 4.1723 |
2.4096 |
3.9376 |
2.7826 |
4.2172 |
| H10 |
2.1274 |
2.5158 |
3.2848 |
1.1013 |
3.3770 |
2.2181 |
3.7052 |
1.7918 |
4.1723 |
| 3.9376 |
2.4096 |
4.2172 |
2.7826 |
| H11 |
2.8427 |
3.7990 |
2.1786 |
3.1751 |
1.1004 |
2.1962 |
3.0485 |
3.8927 |
2.4096 |
3.9376 |
| 2.3244 |
1.7782 |
2.9591 |
| H12 |
2.8427 |
3.7990 |
3.1751 |
2.1786 |
2.1962 |
1.1004 |
3.8927 |
3.0485 |
3.9376 |
2.4096 |
2.3244 |
| 2.9591 |
1.7782 |
| H13 |
3.2772 |
4.0912 |
2.2001 |
3.2194 |
1.1008 |
2.2253 |
2.3831 |
3.4273 |
2.7826 |
4.2172 |
1.7782 |
2.9591 |
| 2.4068 |
| H14 |
3.2772 |
4.0912 |
3.2194 |
2.2001 |
2.2253 |
1.1008 |
3.4273 |
2.3831 |
4.2172 |
2.7826 |
2.9591 |
1.7782 |
2.4068 |
|
Maximum atom distance is 4.2172Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
102.241 |
|
N1 |
C4 |
C6 |
102.241 |
|
C3 |
N1 |
C4 |
103.140 |
|
C3 |
C5 |
C6 |
103.929 |
|
C4 |
C6 |
C5 |
103.929 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
112.698 |
|
N1 |
C3 |
H9 |
111.192 |
|
N1 |
C4 |
H8 |
112.698 |
|
N1 |
C4 |
H10 |
111.192 |
|
H2 |
N1 |
C3 |
110.717 |
|
H2 |
N1 |
C4 |
110.717 |
|
C3 |
C5 |
H11 |
110.089 |
|
C3 |
C5 |
H13 |
111.774 |
|
C4 |
C6 |
H12 |
110.089 |
|
C4 |
C6 |
H14 |
111.774 |
|
C5 |
C3 |
H7 |
109.484 |
|
C5 |
C3 |
H9 |
113.198 |
|
C5 |
C6 |
H12 |
110.488 |
|
C5 |
C6 |
H14 |
112.788 |
|
C6 |
C4 |
H8 |
109.484 |
|
C6 |
C4 |
H10 |
113.198 |
|
C6 |
C5 |
H11 |
110.488 |
|
C6 |
C5 |
H13 |
112.788 |
|
H7 |
C3 |
H9 |
108.037 |
|
H8 |
C4 |
H10 |
108.037 |
|
H11 |
C5 |
H13 |
107.772 |
|
H12 |
C6 |
H14 |
107.772 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.