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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
M06-2X/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 |
1.1173 |
|
1.1173 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
0.0000 |
2.1224 |
|
2.1224 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1202 |
0.3305 |
|
0.3305 |
1.1202 |
0.0000 |
| C4 |
0.0000 |
-1.1202 |
0.3305 |
|
0.3305 |
-1.1202 |
0.0000 |
| C5 |
0.0000 |
0.7109 |
-0.9794 |
|
-0.9794 |
0.7109 |
0.0000 |
| C6 |
0.0000 |
-0.7109 |
-0.9794 |
|
-0.9794 |
-0.7109 |
0.0000 |
| H7 |
0.0000 |
2.1066 |
0.7633 |
|
0.7633 |
2.1066 |
0.0000 |
| H8 |
0.0000 |
-2.1066 |
0.7633 |
|
0.7633 |
-2.1066 |
0.0000 |
| H9 |
0.0000 |
1.3587 |
-1.8411 |
|
-1.8411 |
1.3587 |
0.0000 |
| H10 |
0.0000 |
-1.3587 |
-1.8411 |
|
-1.8411 |
-1.3587 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0051 |
1.3689 |
1.3689 |
2.2140 |
2.2140 |
2.1362 |
2.1362 |
3.2555 |
3.2555 |
| H2 |
1.0051 |
| 2.1132 |
2.1132 |
3.1822 |
3.1822 |
2.5070 |
2.5070 |
4.1899 |
4.1899 |
| C3 |
1.3689 |
2.1132 |
| 2.2404 |
1.3723 |
2.2514 |
1.0772 |
3.2557 |
2.1846 |
3.2955 |
| C4 |
1.3689 |
2.1132 |
2.2404 |
| 2.2514 |
1.3723 |
3.2557 |
1.0772 |
3.2955 |
2.1846 |
| C5 |
2.2140 |
3.1822 |
1.3723 |
2.2514 |
|
1.4218 |
2.2328 |
3.3130 |
1.0780 |
2.2418 |
| C6 |
2.2140 |
3.1822 |
2.2514 |
1.3723 |
1.4218 |
| 3.3130 |
2.2328 |
2.2418 |
1.0780 |
| H7 |
2.1362 |
2.5070 |
1.0772 |
3.2557 |
2.2328 |
3.3130 |
| 4.2133 |
2.7096 |
4.3349 |
| H8 |
2.1362 |
2.5070 |
3.2557 |
1.0772 |
3.3130 |
2.2328 |
4.2133 |
| 4.3349 |
2.7096 |
| H9 |
3.2555 |
4.1899 |
2.1846 |
3.2955 |
1.0780 |
2.2418 |
2.7096 |
4.3349 |
| 2.7175 |
| H10 |
3.2555 |
4.1899 |
3.2955 |
2.1846 |
2.2418 |
1.0780 |
4.3349 |
2.7096 |
2.7175 |
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Maximum atom distance is 4.3349Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
107.733 |
|
N1 |
C4 |
C6 |
107.733 |
|
C3 |
N1 |
C4 |
109.831 |
|
C3 |
C5 |
C6 |
107.351 |
|
C4 |
C6 |
C5 |
107.351 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
121.225 |
|
N1 |
C4 |
H8 |
121.225 |
|
H2 |
N1 |
C3 |
125.084 |
|
H2 |
N1 |
C4 |
125.084 |
|
C3 |
C5 |
H9 |
125.711 |
|
C4 |
C6 |
H10 |
125.711 |
|
C5 |
C3 |
H7 |
131.042 |
|
C5 |
C6 |
H10 |
126.937 |
|
C6 |
C4 |
H8 |
131.042 |
|
C6 |
C5 |
H9 |
126.937 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.