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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
B3LYP/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 |
1.1211 |
|
1.1211 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
0.0000 |
2.1266 |
|
2.1266 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1240 |
0.3311 |
|
0.3311 |
1.1240 |
0.0000 |
| C4 |
0.0000 |
-1.1240 |
0.3311 |
|
0.3311 |
-1.1240 |
0.0000 |
| C5 |
0.0000 |
0.7119 |
-0.9820 |
|
-0.9820 |
0.7119 |
0.0000 |
| C6 |
0.0000 |
-0.7119 |
-0.9820 |
|
-0.9820 |
-0.7119 |
0.0000 |
| H7 |
0.0000 |
2.1118 |
0.7652 |
|
0.7652 |
2.1118 |
0.0000 |
| H8 |
0.0000 |
-2.1118 |
0.7652 |
|
0.7652 |
-2.1118 |
0.0000 |
| H9 |
0.0000 |
1.3594 |
-1.8467 |
|
-1.8467 |
1.3594 |
0.0000 |
| H10 |
0.0000 |
-1.3594 |
-1.8467 |
|
-1.8467 |
-1.3594 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0056 |
1.3738 |
1.3738 |
2.2203 |
2.2203 |
2.1416 |
2.1416 |
3.2643 |
3.2643 |
| H2 |
1.0056 |
| 2.1183 |
2.1183 |
3.1891 |
3.1891 |
2.5126 |
2.5126 |
4.1995 |
4.1995 |
| C3 |
1.3738 |
2.1183 |
| 2.2480 |
1.3762 |
2.2571 |
1.0790 |
3.2648 |
2.1905 |
3.3030 |
| C4 |
1.3738 |
2.1183 |
2.2480 |
| 2.2571 |
1.3762 |
3.2648 |
1.0790 |
3.3030 |
2.1905 |
| C5 |
2.2203 |
3.1891 |
1.3762 |
2.2571 |
|
1.4239 |
2.2389 |
3.3206 |
1.0803 |
2.2446 |
| C6 |
2.2203 |
3.1891 |
2.2571 |
1.3762 |
1.4239 |
| 3.3206 |
2.2389 |
2.2446 |
1.0803 |
| H7 |
2.1416 |
2.5126 |
1.0790 |
3.2648 |
2.2389 |
3.3206 |
| 4.2236 |
2.7182 |
4.3441 |
| H8 |
2.1416 |
2.5126 |
3.2648 |
1.0790 |
3.3206 |
2.2389 |
4.2236 |
| 4.3441 |
2.7182 |
| H9 |
3.2643 |
4.1995 |
2.1905 |
3.3030 |
1.0803 |
2.2446 |
2.7182 |
4.3441 |
| 2.7187 |
| H10 |
3.2643 |
4.1995 |
3.3030 |
2.1905 |
2.2446 |
1.0803 |
4.3441 |
2.7182 |
2.7187 |
|
Maximum atom distance is 4.3441Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
107.679 |
|
N1 |
C4 |
C6 |
107.679 |
|
C3 |
N1 |
C4 |
109.797 |
|
C3 |
C5 |
C6 |
107.422 |
|
C4 |
C6 |
C5 |
107.422 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
121.171 |
|
N1 |
C4 |
H8 |
121.171 |
|
H2 |
N1 |
C3 |
125.102 |
|
H2 |
N1 |
C4 |
125.102 |
|
C3 |
C5 |
H9 |
125.756 |
|
C4 |
C6 |
H10 |
125.756 |
|
C5 |
C3 |
H7 |
131.149 |
|
C5 |
C6 |
H10 |
126.822 |
|
C6 |
C4 |
H8 |
131.149 |
|
C6 |
C5 |
H9 |
126.822 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.