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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C4H5N (Pyrrole)
1A1 C2V
1910171554
InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H INChIKey=KAESVJOAVNADME-UHFFFAOYSA-N
PBE1PBE/6-311G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.1159 |
|
1.1159 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
0.0000 |
2.1197 |
|
2.1197 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1187 |
0.3314 |
|
0.3314 |
1.1187 |
0.0000 |
| C4 |
0.0000 |
-1.1187 |
0.3314 |
|
0.3314 |
-1.1187 |
0.0000 |
| C5 |
0.0000 |
0.7094 |
-0.9796 |
|
-0.9796 |
0.7094 |
0.0000 |
| C6 |
0.0000 |
-0.7094 |
-0.9796 |
|
-0.9796 |
-0.7094 |
0.0000 |
| H7 |
0.0000 |
2.1067 |
0.7666 |
|
0.7666 |
2.1067 |
0.0000 |
| H8 |
0.0000 |
-2.1067 |
0.7666 |
|
0.7666 |
-2.1067 |
0.0000 |
| H9 |
0.0000 |
1.3588 |
-1.8433 |
|
-1.8433 |
1.3588 |
0.0000 |
| H10 |
0.0000 |
-1.3588 |
-1.8433 |
|
-1.8433 |
-1.3588 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0038 |
1.3663 |
1.3663 |
2.2123 |
2.2123 |
2.1355 |
2.1355 |
3.2563 |
3.2563 |
| H2 |
1.0038 |
| 2.1094 |
2.1094 |
3.1794 |
3.1794 |
2.5038 |
2.5038 |
4.1895 |
4.1895 |
| C3 |
1.3663 |
2.1094 |
| 2.2374 |
1.3734 |
2.2496 |
1.0796 |
3.2546 |
2.1880 |
3.2966 |
| C4 |
1.3663 |
2.1094 |
2.2374 |
| 2.2496 |
1.3734 |
3.2546 |
1.0796 |
3.2966 |
2.1880 |
| C5 |
2.2123 |
3.1794 |
1.3734 |
2.2496 |
|
1.4188 |
2.2364 |
3.3135 |
1.0806 |
2.2413 |
| C6 |
2.2123 |
3.1794 |
2.2496 |
1.3734 |
1.4188 |
| 3.3135 |
2.2364 |
2.2413 |
1.0806 |
| H7 |
2.1355 |
2.5038 |
1.0796 |
3.2546 |
2.2364 |
3.3135 |
| 4.2134 |
2.7150 |
4.3383 |
| H8 |
2.1355 |
2.5038 |
3.2546 |
1.0796 |
3.3135 |
2.2364 |
4.2134 |
| 4.3383 |
2.7150 |
| H9 |
3.2563 |
4.1895 |
2.1880 |
3.2966 |
1.0806 |
2.2413 |
2.7150 |
4.3383 |
| 2.7175 |
| H10 |
3.2563 |
4.1895 |
3.2966 |
2.1880 |
2.2413 |
1.0806 |
4.3383 |
2.7150 |
2.7175 |
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Maximum atom distance is 4.3383Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
107.704 |
|
N1 |
C4 |
C6 |
107.704 |
|
C3 |
N1 |
C4 |
109.917 |
|
C3 |
C5 |
C6 |
107.337 |
|
C4 |
C6 |
C5 |
107.337 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
121.188 |
|
N1 |
C4 |
H8 |
121.188 |
|
H2 |
N1 |
C3 |
125.041 |
|
H2 |
N1 |
C4 |
125.041 |
|
C3 |
C5 |
H9 |
125.728 |
|
C4 |
C6 |
H10 |
125.728 |
|
C5 |
C3 |
H7 |
131.108 |
|
C5 |
C6 |
H10 |
126.935 |
|
C6 |
C4 |
H8 |
131.108 |
|
C6 |
C5 |
H9 |
126.935 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.