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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
B3LYPultrafine/TZVP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.1200 |
|
1.1200 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
0.0000 |
2.1250 |
|
2.1250 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1235 |
0.3304 |
|
0.3304 |
1.1235 |
0.0000 |
| C4 |
0.0000 |
-1.1235 |
0.3304 |
|
0.3304 |
-1.1235 |
0.0000 |
| C5 |
0.0000 |
0.7111 |
-0.9805 |
|
-0.9805 |
0.7111 |
0.0000 |
| C6 |
0.0000 |
-0.7111 |
-0.9805 |
|
-0.9805 |
-0.7111 |
0.0000 |
| H7 |
0.0000 |
2.1102 |
0.7617 |
|
0.7617 |
2.1102 |
0.0000 |
| H8 |
0.0000 |
-2.1102 |
0.7617 |
|
0.7617 |
-2.1102 |
0.0000 |
| H9 |
0.0000 |
1.3569 |
-1.8435 |
|
-1.8435 |
1.3569 |
0.0000 |
| H10 |
0.0000 |
-1.3569 |
-1.8435 |
|
-1.8435 |
-1.3569 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0050 |
1.3732 |
1.3732 |
2.2176 |
2.2176 |
2.1404 |
2.1404 |
3.2593 |
3.2593 |
| H2 |
1.0050 |
| 2.1173 |
2.1173 |
3.1859 |
3.1859 |
2.5123 |
2.5123 |
4.1940 |
4.1940 |
| C3 |
1.3732 |
2.1173 |
| 2.2470 |
1.3742 |
2.2549 |
1.0768 |
3.2624 |
2.1863 |
3.2982 |
| C4 |
1.3732 |
2.1173 |
2.2470 |
| 2.2549 |
1.3742 |
3.2624 |
1.0768 |
3.2982 |
2.1863 |
| C5 |
2.2176 |
3.1859 |
1.3742 |
2.2549 |
|
1.4223 |
2.2344 |
3.3159 |
1.0778 |
2.2408 |
| C6 |
2.2176 |
3.1859 |
2.2549 |
1.3742 |
1.4223 |
| 3.3159 |
2.2344 |
2.2408 |
1.0778 |
| H7 |
2.1404 |
2.5123 |
1.0768 |
3.2624 |
2.2344 |
3.3159 |
| 4.2205 |
2.7119 |
4.3367 |
| H8 |
2.1404 |
2.5123 |
3.2624 |
1.0768 |
3.3159 |
2.2344 |
4.2205 |
| 4.3367 |
2.7119 |
| H9 |
3.2593 |
4.1940 |
2.1863 |
3.2982 |
1.0778 |
2.2408 |
2.7119 |
4.3367 |
| 2.7137 |
| H10 |
3.2593 |
4.1940 |
3.2982 |
2.1863 |
2.2408 |
1.0778 |
4.3367 |
2.7119 |
2.7137 |
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Maximum atom distance is 4.3367Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
107.638 |
|
N1 |
C4 |
C6 |
107.638 |
|
C3 |
N1 |
C4 |
109.801 |
|
C3 |
C5 |
C6 |
107.461 |
|
C4 |
C6 |
C5 |
107.461 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
121.292 |
|
N1 |
C4 |
H8 |
121.292 |
|
H2 |
N1 |
C3 |
125.099 |
|
H2 |
N1 |
C4 |
125.099 |
|
C3 |
C5 |
H9 |
125.732 |
|
C4 |
C6 |
H10 |
125.732 |
|
C5 |
C3 |
H7 |
131.069 |
|
C5 |
C6 |
H10 |
126.806 |
|
C6 |
C4 |
H8 |
131.069 |
|
C6 |
C5 |
H9 |
126.806 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.