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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
BLYP/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 |
1.1412 |
|
1.1412 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
0.0000 |
2.1607 |
|
2.1607 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1449 |
0.3330 |
|
0.3330 |
1.1449 |
0.0000 |
| C4 |
0.0000 |
-1.1449 |
0.3330 |
|
0.3330 |
-1.1449 |
0.0000 |
| C5 |
0.0000 |
0.7208 |
-0.9940 |
|
-0.9940 |
0.7208 |
0.0000 |
| C6 |
0.0000 |
-0.7208 |
-0.9940 |
|
-0.9940 |
-0.7208 |
0.0000 |
| H7 |
0.0000 |
2.1414 |
0.7584 |
|
0.7584 |
2.1414 |
0.0000 |
| H8 |
0.0000 |
-2.1414 |
0.7584 |
|
0.7584 |
-2.1414 |
0.0000 |
| H9 |
0.0000 |
1.3647 |
-1.8668 |
|
-1.8668 |
1.3647 |
0.0000 |
| H10 |
0.0000 |
-1.3647 |
-1.8668 |
|
-1.8668 |
-1.3647 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0195 |
1.4014 |
1.4014 |
2.2536 |
2.2536 |
2.1753 |
2.1753 |
3.3031 |
3.3031 |
| H2 |
1.0195 |
| 2.1567 |
2.1567 |
3.2360 |
3.2360 |
2.5597 |
2.5597 |
4.2525 |
4.2525 |
| C3 |
1.4014 |
2.1567 |
| 2.2898 |
1.3932 |
2.2895 |
1.0835 |
3.3137 |
2.2108 |
3.3373 |
| C4 |
1.4014 |
2.1567 |
2.2898 |
| 2.2895 |
1.3932 |
3.3137 |
1.0835 |
3.3373 |
2.2108 |
| C5 |
2.2536 |
3.2360 |
1.3932 |
2.2895 |
|
1.4415 |
2.2559 |
3.3560 |
1.0847 |
2.2608 |
| C6 |
2.2536 |
3.2360 |
2.2895 |
1.3932 |
1.4415 |
| 3.3560 |
2.2559 |
2.2608 |
1.0847 |
| H7 |
2.1753 |
2.5597 |
1.0835 |
3.3137 |
2.2559 |
3.3560 |
| 4.2827 |
2.7376 |
4.3800 |
| H8 |
2.1753 |
2.5597 |
3.3137 |
1.0835 |
3.3560 |
2.2559 |
4.2827 |
| 4.3800 |
2.7376 |
| H9 |
3.3031 |
4.2525 |
2.2108 |
3.3373 |
1.0847 |
2.2608 |
2.7376 |
4.3800 |
| 2.7295 |
| H10 |
3.3031 |
4.2525 |
3.3373 |
2.2108 |
2.2608 |
1.0847 |
4.3800 |
2.7376 |
2.7295 |
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Maximum atom distance is 4.3800Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
107.494 |
|
N1 |
C4 |
C6 |
107.494 |
|
C3 |
N1 |
C4 |
109.563 |
|
C3 |
C5 |
C6 |
107.724 |
|
C4 |
C6 |
C5 |
107.724 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
121.667 |
|
N1 |
C4 |
H8 |
121.667 |
|
H2 |
N1 |
C3 |
125.219 |
|
H2 |
N1 |
C4 |
125.219 |
|
C3 |
C5 |
H9 |
125.854 |
|
C4 |
C6 |
H10 |
125.854 |
|
C5 |
C3 |
H7 |
130.839 |
|
C5 |
C6 |
H10 |
126.422 |
|
C6 |
C4 |
H8 |
130.839 |
|
C6 |
C5 |
H9 |
126.422 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.