|
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 C4H5N (Pyrrole)
1A1 C2V
1910171554
InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H INChIKey=KAESVJOAVNADME-UHFFFAOYSA-N
CCD/3-21G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.1392 |
|
1.1392 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
0.0000 |
2.1501 |
|
2.1501 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1406 |
0.3311 |
|
0.3311 |
1.1406 |
0.0000 |
| C4 |
0.0000 |
-1.1406 |
0.3311 |
|
0.3311 |
-1.1406 |
0.0000 |
| C5 |
0.0000 |
0.7231 |
-0.9906 |
|
-0.9906 |
0.7231 |
0.0000 |
| C6 |
0.0000 |
-0.7231 |
-0.9906 |
|
-0.9906 |
-0.7231 |
0.0000 |
| H7 |
0.0000 |
2.1354 |
0.7562 |
|
0.7562 |
2.1354 |
0.0000 |
| H8 |
0.0000 |
-2.1354 |
0.7562 |
|
0.7562 |
-2.1354 |
0.0000 |
| H9 |
0.0000 |
1.3662 |
-1.8614 |
|
-1.8614 |
1.3662 |
0.0000 |
| H10 |
0.0000 |
-1.3662 |
-1.8614 |
|
-1.8614 |
-1.3662 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0110 |
1.3979 |
1.3979 |
2.2491 |
2.2491 |
2.1694 |
2.1694 |
3.2970 |
3.2970 |
| H2 |
1.0110 |
| 2.1471 |
2.1471 |
3.2229 |
3.2229 |
2.5501 |
2.5501 |
4.2378 |
4.2378 |
| C3 |
1.3979 |
2.1471 |
| 2.2813 |
1.3861 |
2.2848 |
1.0817 |
3.3034 |
2.2041 |
3.3303 |
| C4 |
1.3979 |
2.1471 |
2.2813 |
| 2.2848 |
1.3861 |
3.3034 |
1.0817 |
3.3303 |
2.2041 |
| C5 |
2.2491 |
3.2229 |
1.3861 |
2.2848 |
|
1.4462 |
2.2463 |
3.3499 |
1.0826 |
2.2635 |
| C6 |
2.2491 |
3.2229 |
2.2848 |
1.3861 |
1.4462 |
| 3.3499 |
2.2463 |
2.2635 |
1.0826 |
| H7 |
2.1694 |
2.5501 |
1.0817 |
3.3034 |
2.2463 |
3.3499 |
| 4.2707 |
2.7283 |
4.3718 |
| H8 |
2.1694 |
2.5501 |
3.3034 |
1.0817 |
3.3499 |
2.2463 |
4.2707 |
| 4.3718 |
2.7283 |
| H9 |
3.2970 |
4.2378 |
2.2041 |
3.3303 |
1.0826 |
2.2635 |
2.7283 |
4.3718 |
| 2.7323 |
| H10 |
3.2970 |
4.2378 |
3.3303 |
2.2041 |
2.2635 |
1.0826 |
4.3718 |
2.7283 |
2.7323 |
|
Maximum atom distance is 4.3718Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
107.783 |
|
N1 |
C4 |
C6 |
107.783 |
|
C3 |
N1 |
C4 |
109.368 |
|
C3 |
C5 |
C6 |
107.533 |
|
C4 |
C6 |
C5 |
107.533 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
121.545 |
|
N1 |
C4 |
H8 |
121.545 |
|
H2 |
N1 |
C3 |
125.316 |
|
H2 |
N1 |
C4 |
125.316 |
|
C3 |
C5 |
H9 |
126.024 |
|
C4 |
C6 |
H10 |
126.024 |
|
C5 |
C3 |
H7 |
130.672 |
|
C5 |
C6 |
H10 |
126.443 |
|
C6 |
C4 |
H8 |
130.672 |
|
C6 |
C5 |
H9 |
126.443 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.