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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
B1B95/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
1.1154 |
|
1.1154 |
0.0000 |
0.0000 |
| H2 |
0.0000 |
0.0000 |
2.1204 |
|
2.1204 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1181 |
0.3307 |
|
0.3307 |
1.1181 |
0.0000 |
| C4 |
0.0000 |
-1.1181 |
0.3307 |
|
0.3307 |
-1.1181 |
0.0000 |
| C5 |
0.0000 |
0.7084 |
-0.9788 |
|
-0.9788 |
0.7084 |
0.0000 |
| C6 |
0.0000 |
-0.7084 |
-0.9788 |
|
-0.9788 |
-0.7084 |
0.0000 |
| H7 |
0.0000 |
2.1045 |
0.7667 |
|
0.7667 |
2.1045 |
0.0000 |
| H8 |
0.0000 |
-2.1045 |
0.7667 |
|
0.7667 |
-2.1045 |
0.0000 |
| H9 |
0.0000 |
1.3559 |
-1.8425 |
|
-1.8425 |
1.3559 |
0.0000 |
| H10 |
0.0000 |
-1.3559 |
-1.8425 |
|
-1.8425 |
-1.3559 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0050 |
1.3660 |
1.3660 |
2.2107 |
2.2107 |
2.1332 |
2.1332 |
3.2539 |
3.2539 |
| H2 |
1.0050 |
| 2.1103 |
2.1103 |
3.1791 |
3.1791 |
2.5023 |
2.5023 |
4.1884 |
4.1884 |
| C3 |
1.3660 |
2.1103 |
| 2.2363 |
1.3721 |
2.2474 |
1.0784 |
3.2520 |
2.1862 |
3.2930 |
| C4 |
1.3660 |
2.1103 |
2.2363 |
| 2.2474 |
1.3721 |
3.2520 |
1.0784 |
3.2930 |
2.1862 |
| C5 |
2.2107 |
3.1791 |
1.3721 |
2.2474 |
|
1.4167 |
2.2351 |
3.3104 |
1.0795 |
2.2377 |
| C6 |
2.2107 |
3.1791 |
2.2474 |
1.3721 |
1.4167 |
| 3.3104 |
2.2351 |
2.2377 |
1.0795 |
| H7 |
2.1332 |
2.5023 |
1.0784 |
3.2520 |
2.2351 |
3.3104 |
| 4.2090 |
2.7144 |
4.3338 |
| H8 |
2.1332 |
2.5023 |
3.2520 |
1.0784 |
3.3104 |
2.2351 |
4.2090 |
| 4.3338 |
2.7144 |
| H9 |
3.2539 |
4.1884 |
2.1862 |
3.2930 |
1.0795 |
2.2377 |
2.7144 |
4.3338 |
| 2.7118 |
| H10 |
3.2539 |
4.1884 |
3.2930 |
2.1862 |
2.2377 |
1.0795 |
4.3338 |
2.7144 |
2.7118 |
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Maximum atom distance is 4.3338Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C5 |
107.683 |
|
N1 |
C4 |
C6 |
107.683 |
|
C3 |
N1 |
C4 |
109.881 |
|
C3 |
C5 |
C6 |
107.376 |
|
C4 |
C6 |
C5 |
107.376 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H7 |
121.095 |
|
N1 |
C4 |
H8 |
121.095 |
|
H2 |
N1 |
C3 |
125.060 |
|
H2 |
N1 |
C4 |
125.060 |
|
C3 |
C5 |
H9 |
125.764 |
|
C4 |
C6 |
H10 |
125.764 |
|
C5 |
C3 |
H7 |
131.222 |
|
C5 |
C6 |
H10 |
126.860 |
|
C6 |
C4 |
H8 |
131.222 |
|
C6 |
C5 |
H9 |
126.860 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.